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PUBCHEM-ZINC01599674

 MMsINC code: MMs02815857
Type: Neutral
Formula: C15H10N4O5
SMILES:   O=C1NNC(=O)c2c1c(NC(=O)c1ccc([N+](=O)[O-])cc1)ccc2
InChI:   InChI=1/C15H10N4O5/c20-13(8-4-6-9(7-5-8)19(23)24)16-11-3-1-2-10-12(11)15(22)18-17-14(10)21/h1-7H,(H,16,20)(H,17,21)(H,18,22)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=109.689 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 326.268 g/mol  logS: -4.69812  SlogP: 1.2353  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0147916  Sterimol/B1: 2.19225  Sterimol/B2: 2.53555  Sterimol/B3: 2.98021
  Sterimol/B4: 7.24351  Sterimol/L: 16.7462 
 
 Surface and Volume Properties
  Accessible surface: 503.134  Positive charged surface: 240.28  Negative charged surface: 262.855  Volume: 266.625
  Hydrophobic surface: 246.742  Hydrophilic surface: 256.392
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  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.