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OAKWOOD-ZINC02511035

 MMsINC code: MMs02544000
Type: Neutral
Formula: C7H8N2O4
SMILES:   O(C(=O)c1n(cc([N+](=O)[O-])c1)C)C
InChI:   InChI=1/C7H8N2O4/c1-8-4-5(9(11)12)3-6(8)7(10)13-2/h3-4H,1-2H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=36.5617 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 184.151 g/mol  logS: -1.04699  SlogP: 1.0791  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0221506  Sterimol/B1: 2.30331  Sterimol/B2: 2.38096  Sterimol/B3: 2.51301
  Sterimol/B4: 5.88437  Sterimol/L: 12.2909 
 
 Surface and Volume Properties
  Accessible surface: 363.617  Positive charged surface: 217.88  Negative charged surface: 145.737  Volume: 159.25
  Hydrophobic surface: 216.928  Hydrophilic surface: 146.689
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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.