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NCID-ZINC01621246

 MMsINC code: MMs02269194
Type: Tautomer
Formula: C15H21ClN4
SMILES:   Clc1cc2nncc(NCCCN(CC)CC)c2cc1
InChI:   InChI=1/C15H21ClN4/c1-3-20(4-2)9-5-8-17-15-11-18-19-14-10-12(16)6-7-13(14)15/h6-7,10-11H,3-5,8-9H2,1-2H3,(H,17,19)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=67.9032 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 292.814 g/mol  logS: -3.25107  SlogP: 3.427  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0461486  Sterimol/B1: 2.26551  Sterimol/B2: 2.92891  Sterimol/B3: 4.27634
  Sterimol/B4: 6.72291  Sterimol/L: 16.9923 
 
 Surface and Volume Properties
  Accessible surface: 560.565  Positive charged surface: 342.988  Negative charged surface: 212.007  Volume: 290.75
  Hydrophobic surface: 452.768  Hydrophilic surface: 107.797
 
 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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Parent related molecule:


MMs02269193
NCID-ZINC01621246