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NCID-ZINC01711741

 MMsINC code: MMs02338697
Type: Tautomer
Formula: C9H9ClN2
SMILES:   Clc1[nH]c2cc(C)c(cc2n1)C
InChI:   InChI=1/C9H9ClN2/c1-5-3-7-8(4-6(5)2)12-9(10)11-7/h3-4H,1-2H3,(H,11,12)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=29.862 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 180.638 g/mol  logS: -4.08845  SlogP: 2.83314  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0259155  Sterimol/B1: 2.10026  Sterimol/B2: 2.42459  Sterimol/B3: 2.512
  Sterimol/B4: 5.57491  Sterimol/L: 11.8352 
 
 Surface and Volume Properties
  Accessible surface: 366.439  Positive charged surface: 176.533  Negative charged surface: 189.906  Volume: 167.875
  Hydrophobic surface: 301.954  Hydrophilic surface: 64.485
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  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:


MMs02338696
NCID-ZINC01711741