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ASINEX-ZINC04638376

 MMsINC code: MMs00357275
Type: Neutral
Formula: C15H12N4O4
SMILES:   O(C)c1cc([N+](=O)[O-])cc(\C=N\c2cc3c([nH]nc3)cc2)c1O
InChI:   InChI=1/C15H12N4O4/c1-23-14-6-12(19(21)22)5-10(15(14)20)7-16-11-2-3-13-9(4-11)8-17-18-13/h2-8,20H,1H3,(H,17,18)/b16-7+

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=101.231 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 312.285 g/mol  logS: -4.071  SlogP: 2.9359  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0287972  Sterimol/B1: 2.51469  Sterimol/B2: 2.67389  Sterimol/B3: 3.41119
  Sterimol/B4: 7.72642  Sterimol/L: 16.1017 
 
 Surface and Volume Properties
  Accessible surface: 542.312  Positive charged surface: 331.145  Negative charged surface: 205.758  Volume: 270.875
  Hydrophobic surface: 340.603  Hydrophilic surface: 201.709
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  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.