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SPECS-ZINC04578188

 MMsINC code: MMs03939452
Type: Neutral
Formula: C18H14N4O4
SMILES:   Oc1ccc([N+](=O)[O-])cc1\C=N\N=C/1\c2c(N(CC=C)C\1=O)cccc2
InChI:   InChI=1/C18H14N4O4/c1-2-9-21-15-6-4-3-5-14(15)17(18(21)24)20-19-11-12-10-13(22(25)26)7-8-16(12)23/h2-8,10-11,23H,1,9H2/b19-11+,20-17+

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Potential Energy
Epot(MMFF94)=125.091 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 350.334 g/mol  logS: -4.96115  SlogP: 2.6562  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0207804  Sterimol/B1: 2.3452  Sterimol/B2: 2.43801  Sterimol/B3: 3.65166
  Sterimol/B4: 7.62424  Sterimol/L: 18.2922 
 
 Surface and Volume Properties
  Accessible surface: 581.788  Positive charged surface: 304.426  Negative charged surface: 277.362  Volume: 314.25
  Hydrophobic surface: 337.754  Hydrophilic surface: 244.034
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.