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NCID-ZINC01736368

 MMsINC code: MMs02357915
Type: Neutral
Formula: C9H13NO
SMILES:   o1cccc1\C=N\C(CC)C
InChI:   InChI=1/C9H13NO/c1-3-8(2)10-7-9-5-4-6-11-9/h4-8H,3H2,1-2H3/b10-7+/t8-/m1/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=21.7028 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 151.209 g/mol  logS: -2.09352  SlogP: 2.497  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.124381  Sterimol/B1: 2.22726  Sterimol/B2: 3.42399  Sterimol/B3: 3.58357
  Sterimol/B4: 6.06665  Sterimol/L: 11.8242 
 
 Surface and Volume Properties
  Accessible surface: 384.098  Positive charged surface: 243.47  Negative charged surface: 140.628  Volume: 167.75
  Hydrophobic surface: 316.786  Hydrophilic surface: 67.312
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 1  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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.