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ENAMINE-ZINC06881393

 MMsINC code: MMs01709667
Type: Neutral
Formula: C18H17Cl2N5O
SMILES:   Clc1cc(NC(=O)CN(Cc2ccc(Cl)cc2)C)c(-n2ncnc2)cc1
InChI:   InChI=1/C18H17Cl2N5O/c1-24(9-13-2-4-14(19)5-3-13)10-18(26)23-16-8-15(20)6-7-17(16)25-12-21-11-22-25/h2-8,11-12H,9-10H2,1H3,(H,23,26)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=112.677 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 390.274 g/mol  logS: -5.03771  SlogP: 3.911  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0498878  Sterimol/B1: 2.04593  Sterimol/B2: 5.08286  Sterimol/B3: 5.3486
  Sterimol/B4: 7.08452  Sterimol/L: 18.2686 
 
 Surface and Volume Properties
  Accessible surface: 633.955  Positive charged surface: 348.126  Negative charged surface: 285.829  Volume: 347.125
  Hydrophobic surface: 538.381  Hydrophilic surface: 95.574
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  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


MMs01709668
ENAMINE-ZINC06881393