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PUBCHEM-ZINC06207455

 MMsINC code: MMs03615230
Type: Neutral
Formula: C9H12N2O
SMILES:   O\N=C(\N)/c1cccc(C)c1C
InChI:   InChI=1/C9H12N2O/c1-6-4-3-5-8(7(6)2)9(10)11-12/h3-5,12H,1-2H3,(H2,10,11)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=65.4434 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 164.208 g/mol  logS: -2.40006  SlogP: 1.39794  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0252263  Sterimol/B1: 2.13764  Sterimol/B2: 2.5075  Sterimol/B3: 2.82361
  Sterimol/B4: 5.90731  Sterimol/L: 10.676 
 
 Surface and Volume Properties
  Accessible surface: 355.465  Positive charged surface: 224.28  Negative charged surface: 131.185  Volume: 163.75
  Hydrophobic surface: 234.802  Hydrophilic surface: 120.663
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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.