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OAKWOOD-ZINC02511034

 MMsINC code: MMs02543999
Type: Neutral
Formula: C7H9N3O4
SMILES:   O(C(=O)c1nc([N+](=O)[O-])cn1C)CC
InChI:   InChI=1/C7H9N3O4/c1-3-14-7(11)6-8-5(10(12)13)4-9(6)2/h4H,3H2,1-2H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=55.8123 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 199.166 g/mol  logS: -1.52536  SlogP: 0.8642  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0244209  Sterimol/B1: 2.37615  Sterimol/B2: 2.51005  Sterimol/B3: 4.49171
  Sterimol/B4: 5.18077  Sterimol/L: 12.8062 
 
 Surface and Volume Properties
  Accessible surface: 395.455  Positive charged surface: 235.268  Negative charged surface: 160.187  Volume: 168.5
  Hydrophobic surface: 204.416  Hydrophilic surface: 191.039
 
 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.