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ACROSORGANICS-ZINC03860429

 MMsINC code: MMs00015397
Type: Neutral
Formula: C6H5N3O4
SMILES:   O=[N+]([O-])c1cc([N+](=O)[O-])ccc1N
InChI:   InChI=1/C6H5N3O4/c7-5-2-1-4(8(10)11)3-6(5)9(12)13/h1-3H,7H2

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=70.1239 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 183.123 g/mol  logS: -2.68622  SlogP: 1.0852  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00989943  Sterimol/B1: 2.38414  Sterimol/B2: 2.47978  Sterimol/B3: 2.87487
  Sterimol/B4: 5.88125  Sterimol/L: 10.2769 
 
 Surface and Volume Properties
  Accessible surface: 327.068  Positive charged surface: 117.509  Negative charged surface: 209.559  Volume: 138.875
  Hydrophobic surface: 117.362  Hydrophilic surface: 209.706
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 0  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.