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CHEMBRIDGE-ZINC02070739

 MMsINC code: MMs00701390
Type: Neutral
Formula: C21H17N9O2
SMILES:   o1nc(-c2nc3c(n2CC(=O)N\N=C\c2cn[nH]c2-c2ccccc2)cccc3)c(n1)N
InChI:   InChI=1/C21H17N9O2/c22-20-19(28-32-29-20)21-25-15-8-4-5-9-16(15)30(21)12-17(31)26-23-10-14-11-24-27-18(14)13-6-2-1-3-7-13/h1-11H,12H2,(H2,22,29)(H,24,27)(H,26,31)/b23-10+

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=144.261 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 427.428 g/mol  logS: -6.03529  SlogP: 2.4753  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.225161  Sterimol/B1: 2.67414  Sterimol/B2: 5.45095  Sterimol/B3: 7.11711
  Sterimol/B4: 7.54415  Sterimol/L: 15.9533 
 
 Surface and Volume Properties
  Accessible surface: 670.929  Positive charged surface: 427.458  Negative charged surface: 243.47  Volume: 380.75
  Hydrophobic surface: 407.258  Hydrophilic surface: 263.671
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 7  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 1  Oprea's lead like rule: 0
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Ions/Tautomers related molecules


MMs00701391
CHEMBRIDGE-ZINC02070739