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CHEMDIV-ZINC06772885

 MMsINC code: MMs01020505
Type: Neutral
Formula: C21H22N6O
SMILES:   O=C(NCCc1nc[nH]c1)c1c2c(nc(c1)C)n(nc2C)-c1ccc(cc1)C
InChI:   InChI=1/C21H22N6O/c1-13-4-6-17(7-5-13)27-20-19(15(3)26-27)18(10-14(2)25-20)21(28)23-9-8-16-11-22-12-24-16/h4-7,10-12H,8-9H2,1-3H3,(H,22,24)(H,23,28)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=92.7505 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 374.448 g/mol  logS: -5.19773  SlogP: 3.04133  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0271054  Sterimol/B1: 3.39481  Sterimol/B2: 3.7915  Sterimol/B3: 4.9059
  Sterimol/B4: 6.16602  Sterimol/L: 21.1102 
 
 Surface and Volume Properties
  Accessible surface: 677.47  Positive charged surface: 456.937  Negative charged surface: 214.835  Volume: 366.875
  Hydrophobic surface: 568.246  Hydrophilic surface: 109.224
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 5  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: 1
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Ions/Tautomers related molecules


MMs01020506
CHEMDIV-ZINC06772885