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ASINEX-ZINC04812163

 MMsINC code: MMs00372067
Type: Neutral
Formula: C20H12N4O4
SMILES:   o1c(ccc1\C=C(\C#N)/c1[nH]c2c(n1)cccc2)-c1cc([N+](=O)[O-])ccc
1O
InChI:   InChI=1/C20H12N4O4/c21-11-12(20-22-16-3-1-2-4-17(16)23-20)9-14-6-8-19(28-14)15-10-13(24(26)27)5-7-18(15)25/h1-10,25H,(H,22,23)/b12-9+

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=99.9621 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 372.34 g/mol  logS: -6.84567  SlogP: 4.50088  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0222545  Sterimol/B1: 2.95182  Sterimol/B2: 3.88575  Sterimol/B3: 4.27891
  Sterimol/B4: 6.24763  Sterimol/L: 18.4829 
 
 Surface and Volume Properties
  Accessible surface: 617.679  Positive charged surface: 295.292  Negative charged surface: 322.387  Volume: 328.625
  Hydrophobic surface: 408.883  Hydrophilic surface: 208.796
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 4  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.