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PUBCHEM-ZINC01011993

 MMsINC code: MMs02756470
Type: Neutral
Formula: C15H14N6O3
SMILES:   O=C(Nc1ccc(cc1)Cn1nccc1)Cn1ncc([N+](=O)[O-])c1
InChI:   InChI=1/C15H14N6O3/c22-15(11-20-10-14(8-17-20)21(23)24)18-13-4-2-12(3-5-13)9-19-7-1-6-16-19/h1-8,10H,9,11H2,(H,18,22)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=88.3657 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 326.316 g/mol  logS: -2.59954  SlogP: 2.2076  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0464089  Sterimol/B1: 3.05396  Sterimol/B2: 3.81043  Sterimol/B3: 4.51817
  Sterimol/B4: 4.83258  Sterimol/L: 19.2552 
 
 Surface and Volume Properties
  Accessible surface: 580.88  Positive charged surface: 346.236  Negative charged surface: 234.644  Volume: 291
  Hydrophobic surface: 385.538  Hydrophilic surface: 195.342
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.