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IBS-ZINC06662337

 MMsINC code: MMs01962696
Type: Neutral
Formula: C17H18N4O
SMILES:   O=C1N(C=Nc2n(ncc12)-c1ccccc1)C1CCCCC1
InChI:   InChI=1/C17H18N4O/c22-17-15-11-19-21(14-9-5-2-6-10-14)16(15)18-12-20(17)13-7-3-1-4-8-13/h2,5-6,9-13H,1,3-4,7-8H2

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Potential Energy
Epot(MMFF94)=64.0159 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 294.358 g/mol  logS: -3.91805  SlogP: 3.3206  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0585511  Sterimol/B1: 2.8996  Sterimol/B2: 3.62389  Sterimol/B3: 3.78764
  Sterimol/B4: 7.07924  Sterimol/L: 16.215 
 
 Surface and Volume Properties
  Accessible surface: 531.621  Positive charged surface: 340.9  Negative charged surface: 190.721  Volume: 285.625
  Hydrophobic surface: 462.12  Hydrophilic surface: 69.501
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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.