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ACROSORGANICS-ZINC00967242

 MMsINC code: MMs00008305
Type: Neutral
Formula: C6H7N3O4
SMILES:   O=C1N(C)C(=O)N(C=C1[N+](=O)[O-])C
InChI:   InChI=1/C6H7N3O4/c1-7-3-4(9(12)13)5(10)8(2)6(7)11/h3H,1-2H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=12.8954 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 185.139 g/mol  logS: -1.02733  SlogP: -0.3717  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0421085  Sterimol/B1: 2.37486  Sterimol/B2: 2.37611  Sterimol/B3: 2.77567
  Sterimol/B4: 6.84914  Sterimol/L: 9.49967 
 
 Surface and Volume Properties
  Accessible surface: 336.687  Positive charged surface: 202.651  Negative charged surface: 134.036  Volume: 148.125
  Hydrophobic surface: 179.182  Hydrophilic surface: 157.505
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  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.