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ASINEX-ZINC01372667

 MMsINC code: MMs00250721
Type: Neutral
Formula: C16H15N5O
SMILES:   O=C(Cn1nc(nn1)-c1ccc(N)cc1)c1ccc(cc1)C
InChI:   InChI=1/C16H15N5O/c1-11-2-4-12(5-3-11)15(22)10-21-19-16(18-20-21)13-6-8-14(17)9-7-13/h2-9H,10,17H2,1H3

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Potential Energy
Epot(MMFF94)=75.3949 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 293.33 g/mol  logS: -4.20918  SlogP: 2.38002  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0373591  Sterimol/B1: 3.09942  Sterimol/B2: 3.27726  Sterimol/B3: 3.85965
  Sterimol/B4: 5.08342  Sterimol/L: 19.0798 
 
 Surface and Volume Properties
  Accessible surface: 553.175  Positive charged surface: 309.64  Negative charged surface: 243.535  Volume: 280.125
  Hydrophobic surface: 398.42  Hydrophilic surface: 154.755
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  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.