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NCID-ZINC01659983

 MMsINC code: MMs02297452
Type: Tautomer
Formula: C9H11N
SMILES:   N(=C/C)/Cc1ccccc1
InChI:   InChI=1/C9H11N/c1-2-10-8-9-6-4-3-5-7-9/h2-7H,8H2,1H3/b10-2+

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=3.10487e+08 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 133.194 g/mol  logS: -1.49312  SlogP: 2.5437  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.12621  Sterimol/B1: 2.44102  Sterimol/B2: 3.73081  Sterimol/B3: 3.98277
  Sterimol/B4: 4.29479  Sterimol/L: 11.4628 
 
 Surface and Volume Properties
  Accessible surface: 352.735  Positive charged surface: 228.408  Negative charged surface: 124.328  Volume: 152.25
  Hydrophobic surface: 319.407  Hydrophilic surface: 33.328
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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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Parent related molecule:


MMs02297449
NCID-ZINC01659983