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ASINEX-ZINC00414497

 MMsINC code: MMs00130524
Type: Neutral
Formula: C16H15N5O
SMILES:   O=C(Cn1nc(nn1)-c1ccccc1N)c1ccc(cc1)C
InChI:   InChI=1/C16H15N5O/c1-11-6-8-12(9-7-11)15(22)10-21-19-16(18-20-21)13-4-2-3-5-14(13)17/h2-9H,10,17H2,1H3

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Potential Energy
Epot(MMFF94)=82.5476 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: 0.0431916  Sterimol/B1: 3.51573  Sterimol/B2: 3.78299  Sterimol/B3: 4.18951
  Sterimol/B4: 4.49862  Sterimol/L: 18.0858 
 
 Surface and Volume Properties
  Accessible surface: 544.599  Positive charged surface: 305.236  Negative charged surface: 239.363  Volume: 278.375
  Hydrophobic surface: 411.658  Hydrophilic surface: 132.941
 
 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.