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NCID-ZINC04824173

 MMsINC code: MMs02410196
Type: Neutral
Formula: C10H13N3O4
SMILES:   O=[N+]([O-])c1cc([N+](=O)[O-])ccc1NC(C)(C)C
InChI:   InChI=1/C10H13N3O4/c1-10(2,3)11-8-5-4-7(12(14)15)6-9(8)13(16)17/h4-6,11H,1-3H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=122.473 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 239.231 g/mol  logS: -3.74343  SlogP: 2.7134  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0972698  Sterimol/B1: 2.39042  Sterimol/B2: 2.94832  Sterimol/B3: 4.84348
  Sterimol/B4: 6.39965  Sterimol/L: 12.8063 
 
 Surface and Volume Properties
  Accessible surface: 419.232  Positive charged surface: 185.225  Negative charged surface: 234.007  Volume: 204.25
  Hydrophobic surface: 210.165  Hydrophilic surface: 209.067
 
 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.