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PUBCHEM-ZINC00386362

 MMsINC code: MMs02670173
Type: Neutral
Formula: C16H16ClN5
SMILES:   Clc1ccc(cc1)CNc1ccc(cc1)CNc1[nH]ncn1
InChI:   InChI=1/C16H16ClN5/c17-14-5-1-12(2-6-14)9-18-15-7-3-13(4-8-15)10-19-16-20-11-21-22-16/h1-8,11,18H,9-10H2,(H2,19,20,21,22)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=62.5549 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 313.792 g/mol  logS: -4.44813  SlogP: 4.2151  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0389051  Sterimol/B1: 2.5591  Sterimol/B2: 2.67869  Sterimol/B3: 4.72243
  Sterimol/B4: 4.82796  Sterimol/L: 20.5735 
 
 Surface and Volume Properties
  Accessible surface: 579.966  Positive charged surface: 337.088  Negative charged surface: 242.878  Volume: 294.875
  Hydrophobic surface: 414.049  Hydrophilic surface: 165.917
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  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: no related molecules available.