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NCID-ZINC01580073

 MMsINC code: MMs02237746
Type: Tautomer
Formula: C10H11ClN2
SMILES:   Clc1cc2nc([nH]c2cc1)C(C)C
InChI:   InChI=1/C10H11ClN2/c1-6(2)10-12-8-4-3-7(11)5-9(8)13-10/h3-6H,1-2H3,(H,12,13)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=17.9597 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 194.665 g/mol  logS: -2.9347  SlogP: 3.3397  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0799694  Sterimol/B1: 2.14847  Sterimol/B2: 3.0841  Sterimol/B3: 4.42318
  Sterimol/B4: 4.66523  Sterimol/L: 12.8247 
 
 Surface and Volume Properties
  Accessible surface: 395.922  Positive charged surface: 210.336  Negative charged surface: 185.585  Volume: 183.875
  Hydrophobic surface: 318.608  Hydrophilic surface: 77.314
 
 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:


MMs02237745
NCID-ZINC01580073