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NCID-ZINC05121185

 MMsINC code: MMs02443401
Type: Neutral
Formula: C9H11N
SMILES:   N=C(C)c1ccc(cc1)C
InChI:   InChI=1/C9H11N/c1-7-3-5-9(6-4-7)8(2)10/h3-6,10H,1-2H3/b10-8+

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=36.7268 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 133.194 g/mol  logS: -2.37183  SlogP: 2.38279  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0221661  Sterimol/B1: 2.16417  Sterimol/B2: 2.37783  Sterimol/B3: 2.51138
  Sterimol/B4: 5.3173  Sterimol/L: 11.1059 
 
 Surface and Volume Properties
  Accessible surface: 333.87  Positive charged surface: 203.501  Negative charged surface: 130.369  Volume: 151.375
  Hydrophobic surface: 282.082  Hydrophilic surface: 51.788
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  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


MMs02443402
NCID-ZINC05121185