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CHEMBRIDGE-ZINC04946723

 MMsINC code: MMs00812062
Type: Neutral
Formula: C14H10N4O6
SMILES:   O(\N=C(\N)/c1ccccc1)C(=O)c1cc([N+](=O)[O-])cc([N+](=O)[O-])c
1
InChI:   InChI=1/C14H10N4O6/c15-13(9-4-2-1-3-5-9)16-24-14(19)10-6-11(17(20)21)8-12(7-10)18(22)23/h1-8H,(H2,15,16)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=123.332 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 330.256 g/mol  logS: -5.50869  SlogP: 1.9803  Reactive groups: 0
 
 Topological Properties
  Globularity: 2.24543e-07  Sterimol/B1: 2.0994  Sterimol/B2: 2.10041  Sterimol/B3: 4.34772
  Sterimol/B4: 6.09596  Sterimol/L: 17.4173 
 
 Surface and Volume Properties
  Accessible surface: 543.495  Positive charged surface: 209.098  Negative charged surface: 334.397  Volume: 268.75
  Hydrophobic surface: 276.424  Hydrophilic surface: 267.071
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  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.