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ASINEX-ZINC04363297

 MMsINC code: MMs00327289
Type: Neutral
Formula: C21H14N4O4
SMILES:   o1c(ccc1\C=C(/C#N)\c1[nH]c2c(n1)cccc2)-c1cc([N+](=O)[O-])ccc
1OC
InChI:   InChI=1/C21H14N4O4/c1-28-19-8-6-14(25(26)27)11-16(19)20-9-7-15(29-20)10-13(12-22)21-23-17-4-2-3-5-18(17)24-21/h2-11H,1H3,(H,23,24)/b13-10+

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Potential Energy
Epot(MMFF94)=109.047 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 386.367 g/mol  logS: -7.258  SlogP: 4.80388  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0423044  Sterimol/B1: 2.06863  Sterimol/B2: 2.12108  Sterimol/B3: 5.33818
  Sterimol/B4: 7.97722  Sterimol/L: 19.9001 
 
 Surface and Volume Properties
  Accessible surface: 643.582  Positive charged surface: 346.603  Negative charged surface: 296.979  Volume: 349.375
  Hydrophobic surface: 473.81  Hydrophilic surface: 169.772
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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.