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ACROSORGANICS-ZINC01699970

 MMsINC code: MMs00011345
Type: Neutral
Formula: C10H9N
SMILES:   n1c2c(cccc2C)ccc1
InChI:   InChI=1/C10H9N/c1-8-4-2-5-9-6-3-7-11-10(8)9/h2-7H,1H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=39.2296 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 143.189 g/mol  logS: -2.13389  SlogP: 2.54322  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0177261  Sterimol/B1: 2.1047  Sterimol/B2: 2.34584  Sterimol/B3: 2.5122
  Sterimol/B4: 6.13717  Sterimol/L: 9.93228 
 
 Surface and Volume Properties
  Accessible surface: 335.444  Positive charged surface: 209.956  Negative charged surface: 120.177  Volume: 152.125
  Hydrophobic surface: 321.718  Hydrophilic surface: 13.726
 
 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


MMs00011346
ACROSORGANICS-ZINC01699970