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CHEMDIV-ZINC06732730

 MMsINC code: MMs01004234
Type: Ionized
Formula: C16H15N4O5-
SMILES:   O1CCN(CC1)c1nc(Nc2ccc(cc2)C(=O)[O-])c([N+](=O)[O-])cc1
InChI:   InChI=1/C16H16N4O5/c21-16(22)11-1-3-12(4-2-11)17-15-13(20(23)24)5-6-14(18-15)19-7-9-25-10-8-19/h1-6H,7-10H2,(H,17,18)(H,21,22)/p-1

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Potential Energy
Epot(MMFF94)=89.4373 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 343.319 g/mol  logS: -3.60855  SlogP: 0.9335  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0763952  Sterimol/B1: 2.45515  Sterimol/B2: 3.92159  Sterimol/B3: 4.25775
  Sterimol/B4: 8.04323  Sterimol/L: 15.3331 
 
 Surface and Volume Properties
  Accessible surface: 559.034  Positive charged surface: 310.067  Negative charged surface: 248.967  Volume: 299.25
  Hydrophobic surface: 345.916  Hydrophilic surface: 213.118
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  Acid groups: 2  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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Parent related molecule:


MMs01004233
CHEMDIV-ZINC06732730