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ASINEX-ZINC04409883

 MMsINC code: MMs00333316
Type: Neutral
Formula: C15H19N3O
SMILES:   O(CCCNc1nnc(cc1)-c1ccccc1)CC
InChI:   InChI=1/C15H19N3O/c1-2-19-12-6-11-16-15-10-9-14(17-18-15)13-7-4-3-5-8-13/h3-5,7-10H,2,6,11-12H2,1H3,(H,16,18)

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Potential Energy
Epot(MMFF94)=60.4029 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 257.337 g/mol  logS: -3.29408  SlogP: 2.9821  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00787251  Sterimol/B1: 2.37634  Sterimol/B2: 2.37671  Sterimol/B3: 3.64737
  Sterimol/B4: 3.99614  Sterimol/L: 20.2064 
 
 Surface and Volume Properties
  Accessible surface: 542.996  Positive charged surface: 354.732  Negative charged surface: 182.582  Volume: 267.875
  Hydrophobic surface: 436.234  Hydrophilic surface: 106.762
 
 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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Ions/Tautomers related molecules: no related molecules available.