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ASINEX-ZINC00226440

 MMsINC code: MMs00094390
Type: Tautomer
Formula: C13H18N4
SMILES:   [nH]1c2cc(ccc2nc1N1CCN(CC1)C)C
InChI:   InChI=1/C13H18N4/c1-10-3-4-11-12(9-10)15-13(14-11)17-7-5-16(2)6-8-17/h3-4,9H,5-8H2,1-2H3,(H,14,15)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=89.6837 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 230.315 g/mol  logS: -2.85438  SlogP: 1.62312  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0261285  Sterimol/B1: 2.80544  Sterimol/B2: 2.95205  Sterimol/B3: 3.01357
  Sterimol/B4: 5.00249  Sterimol/L: 15.6054 
 
 Surface and Volume Properties
  Accessible surface: 472.789  Positive charged surface: 368.2  Negative charged surface: 104.589  Volume: 237.875
  Hydrophobic surface: 411.453  Hydrophilic surface: 61.336
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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:


MMs00094389
ASINEX-ZINC00226440