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CHEMBLOCK-ZINC03905276

 MMsINC code: MMs00541064
Type: Neutral
Formula: C14H14N4O5
SMILES:   O=C1N(CC(=O)Nc2ccc([N+](=O)[O-])cc2)C(=O)N2C1CCC2
InChI:   InChI=1/C14H14N4O5/c19-12(15-9-3-5-10(6-4-9)18(22)23)8-17-13(20)11-2-1-7-16(11)14(17)21/h3-6,11H,1-2,7-8H2,(H,15,19)/t11-/m0/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=81.9819 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 318.289 g/mol  logS: -3.26754  SlogP: 0.9599  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0673886  Sterimol/B1: 3.56819  Sterimol/B2: 4.30172  Sterimol/B3: 4.33858
  Sterimol/B4: 4.94092  Sterimol/L: 16.0074 
 
 Surface and Volume Properties
  Accessible surface: 533.608  Positive charged surface: 303.282  Negative charged surface: 230.326  Volume: 271
  Hydrophobic surface: 329.692  Hydrophilic surface: 203.916
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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.