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PUBCHEM-ZINC05250309

 MMsINC code: MMs03228281
Type: Neutral
Formula: C10H13N3O4
SMILES:   O=[N+]([O-])c1cc([N+](=O)[O-])ccc1NC(CC)C
InChI:   InChI=1/C10H13N3O4/c1-3-7(2)11-9-5-4-8(12(14)15)6-10(9)13(16)17/h4-7,11H,3H2,1-2H3/t7-/m1/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=77.6364 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 239.231 g/mol  logS: -3.61799  SlogP: 2.7134  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.146144  Sterimol/B1: 2.17194  Sterimol/B2: 4.41924  Sterimol/B3: 4.77262
  Sterimol/B4: 5.42087  Sterimol/L: 12.8341 
 
 Surface and Volume Properties
  Accessible surface: 434.983  Positive charged surface: 199.761  Negative charged surface: 235.222  Volume: 211
  Hydrophobic surface: 234.602  Hydrophilic surface: 200.381
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 0  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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.