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ENAMINE-ZINC00275073

 MMsINC code: MMs01227989
Type: Tautomer
Formula: C13H19ClN4
SMILES:   Clc1cc2nc([nH]c2cc1)NCCN(CC)CC
InChI:   InChI=1/C13H19ClN4/c1-3-18(4-2)8-7-15-13-16-11-6-5-10(14)9-12(11)17-13/h5-6,9H,3-4,7-8H2,1-2H3,(H2,15,16,17)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=29.4359 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 266.776 g/mol  logS: -3.48938  SlogP: 2.97  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0425475  Sterimol/B1: 2.18231  Sterimol/B2: 2.42804  Sterimol/B3: 4.48033
  Sterimol/B4: 6.32214  Sterimol/L: 16.7101 
 
 Surface and Volume Properties
  Accessible surface: 525.41  Positive charged surface: 331.363  Negative charged surface: 194.047  Volume: 263
  Hydrophobic surface: 401.537  Hydrophilic surface: 123.873
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  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:


MMs01227988
ENAMINE-ZINC00275073