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MAYBRIDGE-ZINC00142153

 MMsINC code: MMs02139790
Type: Neutral
Formula: C10H9ClN2
SMILES:   Clc1ccc(-n2nccc2C)cc1
InChI:   InChI=1/C10H9ClN2/c1-8-6-7-12-13(8)10-4-2-9(11)3-5-10/h2-7H,1H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=49.9721 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 192.649 g/mol  logS: -2.58647  SlogP: 2.83412  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0622488  Sterimol/B1: 2.10256  Sterimol/B2: 2.13455  Sterimol/B3: 3.29043
  Sterimol/B4: 5.52682  Sterimol/L: 12.485 
 
 Surface and Volume Properties
  Accessible surface: 385.025  Positive charged surface: 189.42  Negative charged surface: 195.605  Volume: 181.75
  Hydrophobic surface: 363.201  Hydrophilic surface: 21.824
 
 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.