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ASINEX-ZINC00184564

 MMsINC code: MMs00087395
Type: Neutral
Formula: C17H14N4O2
SMILES:   O=C1Nc2c(N(O)N1c1c3nc(ccc3ccc1)C)cccc2
InChI:   InChI=1/C17H14N4O2/c1-11-9-10-12-5-4-8-15(16(12)18-11)20-17(22)19-13-6-2-3-7-14(13)21(20)23/h2-10,23H,1H3,(H,19,22)

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Potential Energy
Epot(MMFF94)=118.395 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 306.325 g/mol  logS: -3.72703  SlogP: 3.70592  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.146231  Sterimol/B1: 2.03869  Sterimol/B2: 3.97057  Sterimol/B3: 4.33747
  Sterimol/B4: 8.88404  Sterimol/L: 14.4692 
 
 Surface and Volume Properties
  Accessible surface: 521.107  Positive charged surface: 295.386  Negative charged surface: 220.129  Volume: 280.625
  Hydrophobic surface: 426.095  Hydrophilic surface: 95.012
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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.