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CHEMBLOCK-ZINC00031278

 MMsINC code: MMs00485634
Type: Neutral
Formula: C13H10N4O4
SMILES:   Oc1cc(\C=N\NC(=O)c2cccnc2)c([N+](=O)[O-])cc1
InChI:   InChI=1/C13H10N4O4/c18-11-3-4-12(17(20)21)10(6-11)8-15-16-13(19)9-2-1-5-14-7-9/h1-8,18H,(H,16,19)/b15-8+

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=104.69 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 286.247 g/mol  logS: -2.70829  SlogP: 1.4593  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.001339  Sterimol/B1: 2.09891  Sterimol/B2: 2.30234  Sterimol/B3: 3.97201
  Sterimol/B4: 5.89837  Sterimol/L: 16.3299 
 
 Surface and Volume Properties
  Accessible surface: 491.506  Positive charged surface: 271.546  Negative charged surface: 219.961  Volume: 243.125
  Hydrophobic surface: 281.799  Hydrophilic surface: 209.707
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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.