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ENAMINE-ZINC04218779

 MMsINC code: MMs01535803
Type: Neutral
Formula: C10H9Cl2N3
SMILES:   Clc1cc(Cl)ccc1Cn1nccc1N
InChI:   InChI=1/C10H9Cl2N3/c11-8-2-1-7(9(12)5-8)6-15-10(13)3-4-14-15/h1-5H,6,13H2

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=48.9431 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 242.109 g/mol  logS: -2.98355  SlogP: 3.0868  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.1511  Sterimol/B1: 2.53092  Sterimol/B2: 3.14395  Sterimol/B3: 4.12393
  Sterimol/B4: 6.02584  Sterimol/L: 12.2738 
 
 Surface and Volume Properties
  Accessible surface: 415.164  Positive charged surface: 202.496  Negative charged surface: 212.668  Volume: 207.25
  Hydrophobic surface: 349.72  Hydrophilic surface: 65.444
 
 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.