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CHEMSTAR-ZINC04499390

 MMsINC code: MMs01112175
Type: Neutral
Formula: C13H12N4O5
SMILES:   O(C)c1nc(OC)nc(NC(=O)c2cc([N+](=O)[O-])ccc2)c1
InChI:   InChI=1/C13H12N4O5/c1-21-11-7-10(15-13(16-11)22-2)14-12(18)8-4-3-5-9(6-8)17(19)20/h3-7H,1-2H3,(H,14,15,16,18)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=46.9919 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 304.262 g/mol  logS: -4.37298  SlogP: 1.6543  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00566561  Sterimol/B1: 2.37089  Sterimol/B2: 2.47362  Sterimol/B3: 2.6511
  Sterimol/B4: 6.86748  Sterimol/L: 16.7783 
 
 Surface and Volume Properties
  Accessible surface: 527.259  Positive charged surface: 318.585  Negative charged surface: 208.674  Volume: 259.625
  Hydrophobic surface: 340.493  Hydrophilic surface: 186.766
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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.