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CHEMBLOCK-ZINC03139190

 MMsINC code: MMs00537043
Type: Neutral
Formula: C20H14N4O5
SMILES:   o1c2cccnc2nc1-c1ccc(\N=C\c2cc([N+](=O)[O-])cc(OC)c2O)cc1
InChI:   InChI=1/C20H14N4O5/c1-28-17-10-15(24(26)27)9-13(18(17)25)11-22-14-6-4-12(5-7-14)20-23-19-16(29-20)3-2-8-21-19/h2-11,25H,1H3/b22-11+

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=121.838 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 390.355 g/mol  logS: -7.55543  SlogP: 4.2628  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0137813  Sterimol/B1: 2.33868  Sterimol/B2: 2.48232  Sterimol/B3: 3.17031
  Sterimol/B4: 7.57839  Sterimol/L: 20.6785 
 
 Surface and Volume Properties
  Accessible surface: 647.528  Positive charged surface: 388.349  Negative charged surface: 259.178  Volume: 341.25
  Hydrophobic surface: 445.925  Hydrophilic surface: 201.603
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 5  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.