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CHEMBRIDGE-ZINC02990397

 MMsINC code: MMs00746960
Type: Neutral
Formula: C11H13N3O
SMILES:   OCCNc1nnc(c2c1cccc2)C
InChI:   InChI=1/C11H13N3O/c1-8-9-4-2-3-5-10(9)11(14-13-8)12-6-7-15/h2-5,15H,6-7H2,1H3,(H,12,14)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=67.9298 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 203.245 g/mol  logS: -2.21601  SlogP: 1.34242  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0262497  Sterimol/B1: 2.43529  Sterimol/B2: 2.62532  Sterimol/B3: 2.69562
  Sterimol/B4: 7.30029  Sterimol/L: 12.145 
 
 Surface and Volume Properties
  Accessible surface: 417.547  Positive charged surface: 266.227  Negative charged surface: 140.699  Volume: 200.25
  Hydrophobic surface: 313.362  Hydrophilic surface: 104.185
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  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.