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NCID-ZINC01610872

 MMsINC code: MMs02261682
Type: Neutral
Formula: C12H11N
SMILES:   n1cc2CCCc3c2c(ccc3)c1
InChI:   InChI=1/C12H11N/c1-3-9-4-2-6-11-8-13-7-10(5-1)12(9)11/h1,3,5,7-8H,2,4,6H2

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=40.4725 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 169.227 g/mol  logS: -3.05219  SlogP: 2.72344  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0603697  Sterimol/B1: 2.73548  Sterimol/B2: 2.99865  Sterimol/B3: 3.01662
  Sterimol/B4: 6.35  Sterimol/L: 10.0218 
 
 Surface and Volume Properties
  Accessible surface: 351.083  Positive charged surface: 244.819  Negative charged surface: 96.007  Volume: 175.125
  Hydrophobic surface: 335.312  Hydrophilic surface: 15.771
 
 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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Ions/Tautomers related molecules: no related molecules available.