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CHEMBLOCK-ZINC02490096

 MMsINC code: MMs00532035
Type: Neutral
Formula: C7H5N4O4+
SMILES:   o1n[n+](nc1O)-c1ccc([N+](=O)[O-])cc1
InChI:   InChI=1/C7H4N4O4/c12-7-8-10(9-15-7)5-1-3-6(4-2-5)11(13)14/h1-4H/p+1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=99.5007 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 209.141 g/mol  logS: -2.74183  SlogP: -0.0399  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00344739  Sterimol/B1: 2.13131  Sterimol/B2: 2.24532  Sterimol/B3: 2.47186
  Sterimol/B4: 5.00232  Sterimol/L: 13.1423 
 
 Surface and Volume Properties
  Accessible surface: 367.848  Positive charged surface: 147.122  Negative charged surface: 220.726  Volume: 160.5
  Hydrophobic surface: 177.049  Hydrophilic surface: 190.799
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 1
  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.