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ASINEX-ZINC01771415

 MMsINC code: MMs00256672
Type: Tautomer
Formula: C13H18N4
SMILES:   n1cnc2c(cccc2)c1NCCCN(C)C
InChI:   InChI=1/C13H18N4/c1-17(2)9-5-8-14-13-11-6-3-4-7-12(11)15-10-16-13/h3-4,6-7,10H,5,8-9H2,1-2H3,(H,14,15,16)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=37.7636 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 230.315 g/mol  logS: -2.3418  SlogP: 1.9934  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0255012  Sterimol/B1: 2.38731  Sterimol/B2: 3.24451  Sterimol/B3: 3.72662
  Sterimol/B4: 6.53531  Sterimol/L: 15.764 
 
 Surface and Volume Properties
  Accessible surface: 485.303  Positive charged surface: 381.15  Negative charged surface: 98.7406  Volume: 242.5
  Hydrophobic surface: 400.553  Hydrophilic surface: 84.75
 
 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:


MMs00256671
ASINEX-ZINC01771415