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PUBCHEM-ZINC02576356

 MMsINC code: MMs02903612
Type: Neutral
Formula: C9H12N2O
SMILES:   O=C(CCCN)c1cccnc1
InChI:   InChI=1/C9H12N2O/c10-5-1-4-9(12)8-3-2-6-11-7-8/h2-3,6-7H,1,4-5,10H2

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=28.3099 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 164.208 g/mol  logS: -0.2067  SlogP: 1.0032  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.021987  Sterimol/B1: 2.34429  Sterimol/B2: 2.4854  Sterimol/B3: 3.06993
  Sterimol/B4: 4.05995  Sterimol/L: 13.4081 
 
 Surface and Volume Properties
  Accessible surface: 377.685  Positive charged surface: 283.98  Negative charged surface: 93.7054  Volume: 170.625
  Hydrophobic surface: 262.992  Hydrophilic surface: 114.693
 
 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


MMs02903613
PUBCHEM-ZINC02576356