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NANOSIN-ZINC04009374

 MMsINC code: MMs02204110
Type: Neutral
Formula: C10H11N3O4
SMILES:   O(NC(=O)Nc1ccc([N+](=O)[O-])cc1)CC=C
InChI:   InChI=1/C10H11N3O4/c1-2-7-17-12-10(14)11-8-3-5-9(6-4-8)13(15)16/h2-6H,1,7H2,(H2,11,12,14)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=66.0305 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 237.215 g/mol  logS: -2.96921  SlogP: 1.8339  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0163938  Sterimol/B1: 2.45232  Sterimol/B2: 3.106  Sterimol/B3: 3.2109
  Sterimol/B4: 4.74695  Sterimol/L: 17.042 
 
 Surface and Volume Properties
  Accessible surface: 463.749  Positive charged surface: 235.483  Negative charged surface: 228.266  Volume: 207.25
  Hydrophobic surface: 233.768  Hydrophilic surface: 229.981
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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.