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PUBCHEM-ZINC00389140

 MMsINC code: MMs02671287
Type: Neutral
Formula: C11H10N4O2
SMILES:   O(C)c1cc2c(nc(nc2N)C#N)cc1OC
InChI:   InChI=1/C11H10N4O2/c1-16-8-3-6-7(4-9(8)17-2)14-10(5-12)15-11(6)13/h3-4H,1-2H3,(H2,13,14,15)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=67.7932 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 230.227 g/mol  logS: -2.45007  SlogP: 1.10088  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0182842  Sterimol/B1: 1.99657  Sterimol/B2: 2.3738  Sterimol/B3: 2.38186
  Sterimol/B4: 7.53917  Sterimol/L: 12.5495 
 
 Surface and Volume Properties
  Accessible surface: 434.787  Positive charged surface: 308.734  Negative charged surface: 120.518  Volume: 209.25
  Hydrophobic surface: 222.496  Hydrophilic surface: 212.291
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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: no related molecules available.