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ASINEX-ZINC00803272

 MMsINC code: MMs00171316
Type: Neutral
Formula: C16H13N5O
SMILES:   O=C(c1ccc(cc1)-c1nc(nc(n1)N)N)c1ccccc1
InChI:   InChI=1/C16H13N5O/c17-15-19-14(20-16(18)21-15)12-8-6-11(7-9-12)13(22)10-4-2-1-3-5-10/h1-9H,(H4,17,18,19,20,21)

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Potential Energy
Epot(MMFF94)=8.143 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 291.314 g/mol  logS: -5.85391  SlogP: 1.934  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0140985  Sterimol/B1: 2.74839  Sterimol/B2: 2.80719  Sterimol/B3: 3.53541
  Sterimol/B4: 6.05673  Sterimol/L: 16.6559 
 
 Surface and Volume Properties
  Accessible surface: 528.926  Positive charged surface: 320.836  Negative charged surface: 203.089  Volume: 272.75
  Hydrophobic surface: 291.495  Hydrophilic surface: 237.431
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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.