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COMGENEX-ZINC06689217

 MMsINC code: MMs01184313
Type: Neutral
Formula: C15H17Cl2N3
SMILES:   Clc1cc(Cl)ccc1Cn1ccnc1CNCC1CC1
InChI:   InChI=1/C15H17Cl2N3/c16-13-4-3-12(14(17)7-13)10-20-6-5-19-15(20)9-18-8-11-1-2-11/h3-7,11,18H,1-2,8-10H2

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=51.6474 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 310.228 g/mol  logS: -3.32062  SlogP: 4.2706  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.128491  Sterimol/B1: 3.24091  Sterimol/B2: 3.96514  Sterimol/B3: 4.31954
  Sterimol/B4: 7.55763  Sterimol/L: 13.056 
 
 Surface and Volume Properties
  Accessible surface: 521.715  Positive charged surface: 291.633  Negative charged surface: 230.082  Volume: 291.125
  Hydrophobic surface: 422.157  Hydrophilic surface: 99.558
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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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Ions/Tautomers related molecules


MMs01184315
COMGENEX-ZINC06689217


MMs01184314
COMGENEX-ZINC06689217