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ENAMINE-ZINC04218297

 MMsINC code: MMs01535220
Type: Neutral
Formula: C10H10ClN3
SMILES:   Clc1cc(ccc1)Cn1nccc1N
InChI:   InChI=1/C10H10ClN3/c11-9-3-1-2-8(6-9)7-14-10(12)4-5-13-14/h1-6H,7,12H2

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=49.6139 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 207.664 g/mol  logS: -2.24926  SlogP: 2.4334  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.152735  Sterimol/B1: 2.57069  Sterimol/B2: 2.66494  Sterimol/B3: 3.922
  Sterimol/B4: 5.98115  Sterimol/L: 11.074 
 
 Surface and Volume Properties
  Accessible surface: 403.039  Positive charged surface: 218.7  Negative charged surface: 184.338  Volume: 192.125
  Hydrophobic surface: 331.538  Hydrophilic surface: 71.501
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.