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IBS-ZINC00545317

 MMsINC code: MMs01752228
Type: Neutral
Formula: C16H12N6O2
SMILES:   O=[N+]([O-])c1ccc(cc1)C1n2nnnc2NC(=C1)c1ccccc1
InChI:   InChI=1/C16H12N6O2/c23-22(24)13-8-6-12(7-9-13)15-10-14(11-4-2-1-3-5-11)17-16-18-19-20-21(15)16/h1-10,15H,(H,17,18,20)/t15-/m0/s1

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Potential Energy
Epot(MMFF94)=98.9239 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 320.312 g/mol  logS: -4.67391  SlogP: 2.7328  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.134638  Sterimol/B1: 2.762  Sterimol/B2: 4.01932  Sterimol/B3: 4.05866
  Sterimol/B4: 7.85933  Sterimol/L: 15.2071 
 
 Surface and Volume Properties
  Accessible surface: 532.865  Positive charged surface: 212.703  Negative charged surface: 286.839  Volume: 281.75
  Hydrophobic surface: 366.038  Hydrophilic surface: 166.827
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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.