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CHEMBLOCK-ZINC04536245

 MMsINC code: MMs00555676
Type: Neutral
Formula: C20H15N7O3
SMILES:   O=C/1N(c2c(cccc2)\C\1=N\Nc1nc2[nH]c3c(c2nn1)cccc3)CC(OC)=O
InChI:   InChI=1/C20H15N7O3/c1-30-15(28)10-27-14-9-5-3-7-12(14)17(19(27)29)24-26-20-22-18-16(23-25-20)11-6-2-4-8-13(11)21-18/h2-9H,10H2,1H3,(H2,21,22,25,26)/b24-17+

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=146.802 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 401.386 g/mol  logS: -6.32612  SlogP: 1.8419  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0213584  Sterimol/B1: 2.25266  Sterimol/B2: 2.29939  Sterimol/B3: 4.77012
  Sterimol/B4: 8.27497  Sterimol/L: 21.1362 
 
 Surface and Volume Properties
  Accessible surface: 659.394  Positive charged surface: 386.603  Negative charged surface: 267.307  Volume: 352.375
  Hydrophobic surface: 448.581  Hydrophilic surface: 210.813
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  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: 0  Oprea's lead like rule: 0
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Ions/Tautomers related molecules: no related molecules available.