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NCID-ZINC05648962

 MMsINC code: MMs02483228
Type: Neutral
Formula: C7H4N4O4
SMILES:   O=[N+]([O-])c1c2nn([N+](=O)[O-])cc2ccc1
InChI:   InChI=1/C7H4N4O4/c12-10(13)6-3-1-2-5-4-9(11(14)15)8-7(5)6/h1-4H

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=99.8283 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 208.133 g/mol  logS: -3.22447  SlogP: 0.9843  Reactive groups: 0
 
 Topological Properties
  Globularity: 1.57062e-07  Sterimol/B1: 2.097  Sterimol/B2: 2.09871  Sterimol/B3: 2.9305
  Sterimol/B4: 6.44962  Sterimol/L: 11.0683 
 
 Surface and Volume Properties
  Accessible surface: 358.507  Positive charged surface: 107.856  Negative charged surface: 244.517  Volume: 154.125
  Hydrophobic surface: 143.224  Hydrophilic surface: 215.283
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 1  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.