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PUBCHEM-ZINC03164700

 MMsINC code: MMs03004011
Type: Neutral
Formula: C9H12N2O
SMILES:   O=C(NC(C)C)c1ccncc1
InChI:   InChI=1/C9H12N2O/c1-7(2)11-9(12)8-3-5-10-6-4-8/h3-7H,1-2H3,(H,11,12)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=22.0641 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 164.208 g/mol  logS: -0.92729  SlogP: 1.2198  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0718983  Sterimol/B1: 2.41944  Sterimol/B2: 3.01904  Sterimol/B3: 3.96678
  Sterimol/B4: 4.59713  Sterimol/L: 11.858 
 
 Surface and Volume Properties
  Accessible surface: 377.264  Positive charged surface: 264.602  Negative charged surface: 112.662  Volume: 171.25
  Hydrophobic surface: 281.524  Hydrophilic surface: 95.74
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  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.