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ASINEX-ZINC04487044

 MMsINC code: MMs00340608
Type: Neutral
Formula: C8H10N2O
SMILES:   O=Cc1cnc(nc1)C(C)C
InChI:   InChI=1/C8H10N2O/c1-6(2)8-9-3-7(5-11)4-10-8/h3-6H,1-2H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=21.5301 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 150.181 g/mol  logS: -0.68968  SlogP: 1.4125  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.138574  Sterimol/B1: 2.37433  Sterimol/B2: 3.44048  Sterimol/B3: 3.80295
  Sterimol/B4: 4.8749  Sterimol/L: 11.0008 
 
 Surface and Volume Properties
  Accessible surface: 346.723  Positive charged surface: 258.599  Negative charged surface: 88.1241  Volume: 154.625
  Hydrophobic surface: 226.284  Hydrophilic surface: 120.439
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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.