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NCID-ZINC05361897

 MMsINC code: MMs02454657
Type: Neutral
Formula: C7H7N3O4
SMILES:   O=[N+]([O-])c1cc([N+](=O)[O-])cc(C)c1N
InChI:   InChI=1/C7H7N3O4/c1-4-2-5(9(11)12)3-6(7(4)8)10(13)14/h2-3H,8H2,1H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=76.3596 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 197.15 g/mol  logS: -2.84669  SlogP: 1.39362  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0278519  Sterimol/B1: 2.32527  Sterimol/B2: 2.38753  Sterimol/B3: 2.5078
  Sterimol/B4: 7.60265  Sterimol/L: 10.0958 
 
 Surface and Volume Properties
  Accessible surface: 350.826  Positive charged surface: 137.527  Negative charged surface: 213.299  Volume: 156.25
  Hydrophobic surface: 151.128  Hydrophilic surface: 199.698
 
 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.