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ASINEX-ZINC04912889

 MMsINC code: MMs00404151
Type: Neutral
Formula: C14H17N3O
SMILES:   O=C(NC1CCCC1)Cn1c2c(nc1)cccc2
InChI:   InChI=1/C14H17N3O/c18-14(16-11-5-1-2-6-11)9-17-10-15-12-7-3-4-8-13(12)17/h3-4,7-8,10-11H,1-2,5-6,9H2,(H,16,18)

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Potential Energy
Epot(MMFF94)=34.8689 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 243.31 g/mol  logS: -2.82708  SlogP: 2.3615  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.062665  Sterimol/B1: 2.98093  Sterimol/B2: 3.31217  Sterimol/B3: 4.03988
  Sterimol/B4: 5.7284  Sterimol/L: 14.7547 
 
 Surface and Volume Properties
  Accessible surface: 490.483  Positive charged surface: 337.059  Negative charged surface: 153.424  Volume: 246.375
  Hydrophobic surface: 428.998  Hydrophilic surface: 61.485
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  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.