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NCID-ZINC05064218

 MMsINC code: MMs02435626
Type: Neutral
Formula: C8H7N3O6
SMILES:   O(C(=O)Nc1cc([N+](=O)[O-])ccc1[N+](=O)[O-])C
InChI:   InChI=1/C8H7N3O6/c1-17-8(12)9-6-4-5(10(13)14)2-3-7(6)11(15)16/h2-4H,1H3,(H,9,12)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=66.1543 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 241.159 g/mol  logS: -3.24425  SlogP: 1.6813  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0176921  Sterimol/B1: 2.44228  Sterimol/B2: 2.56076  Sterimol/B3: 4.88871
  Sterimol/B4: 5.95466  Sterimol/L: 12.2371 
 
 Surface and Volume Properties
  Accessible surface: 403.804  Positive charged surface: 187.399  Negative charged surface: 216.404  Volume: 183
  Hydrophobic surface: 196.371  Hydrophilic surface: 207.433
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.