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PUBCHEM-ZINC06425981

 MMsINC code: MMs03725526
Type: Neutral
Formula: C12H11N3O5
SMILES:   O=C1c2cc([N+](=O)[O-])c(nc2N(C=C1C(O)=O)CC)C
InChI:   InChI=1/C12H11N3O5/c1-3-14-5-8(12(17)18)10(16)7-4-9(15(19)20)6(2)13-11(7)14/h4-5H,3H2,1-2H3,(H,17,18)

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Potential Energy
Epot(MMFF94)=57.3242 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 277.236 g/mol  logS: -2.52799  SlogP: 1.28932  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0447784  Sterimol/B1: 2.07988  Sterimol/B2: 2.55787  Sterimol/B3: 3.43086
  Sterimol/B4: 8.13349  Sterimol/L: 12.9586 
 
 Surface and Volume Properties
  Accessible surface: 458.071  Positive charged surface: 251.842  Negative charged surface: 206.229  Volume: 232.5
  Hydrophobic surface: 218.541  Hydrophilic surface: 239.53
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  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


MMs03725527
PUBCHEM-ZINC06425981