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ACROSORGANICS-ZINC03860431

 MMsINC code: MMs00015399
Type: Neutral
Formula: C6H6N4O4
SMILES:   O=[N+]([O-])c1cc([N+](=O)[O-])ccc1NN
InChI:   InChI=1/C6H6N4O4/c7-8-5-2-1-4(9(11)12)3-6(5)10(13)14/h1-3,8H,7H2

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=81.5419 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 198.138 g/mol  logS: -2.66615  SlogP: 0.7886  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0132993  Sterimol/B1: 2.28143  Sterimol/B2: 2.44248  Sterimol/B3: 2.52684
  Sterimol/B4: 6.53843  Sterimol/L: 11.1325 
 
 Surface and Volume Properties
  Accessible surface: 349.459  Positive charged surface: 134.793  Negative charged surface: 214.666  Volume: 151.625
  Hydrophobic surface: 110.728  Hydrophilic surface: 238.731
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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.