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IBS-ZINC00526014

 MMsINC code: MMs01746411
Type: Neutral
Formula: C16H12N6O2
SMILES:   O=[N+]([O-])c1cc(ccc1)C1n2nnnc2NC(=C1)c1ccccc1
InChI:   InChI=1/C16H12N6O2/c23-22(24)13-8-4-7-12(9-13)15-10-14(11-5-2-1-3-6-11)17-16-18-19-20-21(15)16/h1-10,15H,(H,17,18,20)/t15-/m1/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=98.5884 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: 0.119079  Sterimol/B1: 3.04658  Sterimol/B2: 3.74042  Sterimol/B3: 4.43851
  Sterimol/B4: 7.72467  Sterimol/L: 15.3134 
 
 Surface and Volume Properties
  Accessible surface: 529.291  Positive charged surface: 211.481  Negative charged surface: 284.352  Volume: 281.375
  Hydrophobic surface: 363.252  Hydrophilic surface: 166.039
 
 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.