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ASINEX-ZINC00321166

 MMsINC code: MMs00118361
Type: Neutral
Formula: C14H8N4O5
SMILES:   O=C1N(NC(=O)c2cccnc2)C(=O)c2c1cc([N+](=O)[O-])cc2
InChI:   InChI=1/C14H8N4O5/c19-12(8-2-1-5-15-7-8)16-17-13(20)10-4-3-9(18(22)23)6-11(10)14(17)21/h1-7H,(H,16,19)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=97.5347 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 312.241 g/mol  logS: -3.51921  SlogP: 0.9308  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0411935  Sterimol/B1: 2.56155  Sterimol/B2: 3.81477  Sterimol/B3: 4.10963
  Sterimol/B4: 4.32897  Sterimol/L: 17.6105 
 
 Surface and Volume Properties
  Accessible surface: 506.452  Positive charged surface: 242.34  Negative charged surface: 264.113  Volume: 252.625
  Hydrophobic surface: 284.08  Hydrophilic surface: 222.372
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.