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PUBCHEM-ZINC06357126

 MMsINC code: MMs03683453
Type: Neutral
Formula: C9H10N2O
SMILES:   OC(C#Cc1cncnc1)(C)C
InChI:   InChI=1/C9H10N2O/c1-9(2,12)4-3-8-5-10-7-11-6-8/h5-7,12H,1-2H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=24.2474 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 162.192 g/mol  logS: -1.64142  SlogP: 0.599008  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0610651  Sterimol/B1: 2.27202  Sterimol/B2: 3.28151  Sterimol/B3: 3.3316
  Sterimol/B4: 4.93124  Sterimol/L: 12.4334 
 
 Surface and Volume Properties
  Accessible surface: 385.301  Positive charged surface: 274.952  Negative charged surface: 110.349  Volume: 167
  Hydrophobic surface: 229.591  Hydrophilic surface: 155.71
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.