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CHEMBRIDGE-ZINC04741666

 MMsINC code: MMs00782235
Type: Neutral
Formula: C15H17ClN4O
SMILES:   Clc1ccc(cc1)C=1N=C(NC(=O)C=1)N1CCN(CC1)C
InChI:   InChI=1/C15H17ClN4O/c1-19-6-8-20(9-7-19)15-17-13(10-14(21)18-15)11-2-4-12(16)5-3-11/h2-5,10H,6-9H2,1H3,(H,17,18,21)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=43.4203 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 304.781 g/mol  logS: -3.24955  SlogP: 1.4141  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0336486  Sterimol/B1: 2.53749  Sterimol/B2: 3.29336  Sterimol/B3: 4.0639
  Sterimol/B4: 7.44487  Sterimol/L: 16.2528 
 
 Surface and Volume Properties
  Accessible surface: 531.05  Positive charged surface: 337.166  Negative charged surface: 193.884  Volume: 281.625
  Hydrophobic surface: 435.496  Hydrophilic surface: 95.554
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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


MMs00782236
CHEMBRIDGE-ZINC04741666