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PUBCHEM-ZINC03164678

MMsINC code: MMs03004000

Type: Neutral
Formula: C9H10N2O
SMILES:   O=C(NCC=C)c1cccnc1
InChI:   InChI=1/C9H10N2O/c1-2-5-11-9(12)8-4-3-6-10-7-8/h2-4,6-7H,1,5H2,(H,11,12)

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Drug Similarity  |  Similarity to PDB ligands  

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Potential Energy
Epot(MMFF94)=25.7828 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 162.192 g/mol  logS: -0.7691  SlogP: 0.9974  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.026673  Sterimol/B1: 2.25014  Sterimol/B2: 3.16509  Sterimol/B3: 3.17347
  Sterimol/B4: 4.21882  Sterimol/L: 12.9127 
 
 Surface and Volume Properties
  Accessible surface: 374.345  Positive charged surface: 244.196  Negative charged surface: 130.149  Volume: 165.25
  Hydrophobic surface: 252.695  Hydrophilic surface: 121.65
 
 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.