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TYGER-ZINC02547440

 MMsINC code: MMs03950344
Type: Neutral
Formula: C9H12N2O
SMILES:   O\N=C(/N)\c1cc(C)c(cc1)C
InChI:   InChI=1/C9H12N2O/c1-6-3-4-8(5-7(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)=59.1317 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: 0.046395  Sterimol/B1: 2.50063  Sterimol/B2: 2.6429  Sterimol/B3: 3.10859
  Sterimol/B4: 5.01648  Sterimol/L: 10.4033 
 
 Surface and Volume Properties
  Accessible surface: 367.858  Positive charged surface: 231.368  Negative charged surface: 136.49  Volume: 168.625
  Hydrophobic surface: 230.947  Hydrophilic surface: 136.911
 
 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.