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CHEMBRIDGE-ZINC02919335

 MMsINC code: MMs00741401
Type: Neutral
Formula: C18H16N6O2
SMILES:   O=[N+]([O-])c1cc(ccc1)C1n2nnnc2NC(=C1)c1cc(C)c(cc1)C
InChI:   InChI=1/C18H16N6O2/c1-11-6-7-13(8-12(11)2)16-10-17(23-18(19-16)20-21-22-23)14-4-3-5-15(9-14)24(25)26/h3-10,17H,1-2H3,(H,19,20,22)/t17-/m0/s1

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Potential Energy
Epot(MMFF94)=111.665 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 348.366 g/mol  logS: -5.62175  SlogP: 3.34964  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0879209  Sterimol/B1: 2.56026  Sterimol/B2: 3.54548  Sterimol/B3: 4.72929
  Sterimol/B4: 7.89731  Sterimol/L: 16.2196 
 
 Surface and Volume Properties
  Accessible surface: 580.739  Positive charged surface: 255.63  Negative charged surface: 291.682  Volume: 315.875
  Hydrophobic surface: 413.845  Hydrophilic surface: 166.894
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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.