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NCID-ZINC06041246

 MMsINC code: MMs02519450
Type: Neutral
Formula: C18H15N3O2
SMILES:   O=C/1Nc2c(cc(cc2)CC)\C\1=C\1/Nc2c(cccc2)/C/1=N/O
InChI:   InChI=1/C18H15N3O2/c1-2-10-7-8-14-12(9-10)15(18(22)20-14)17-16(21-23)11-5-3-4-6-13(11)19-17/h3-9,19,23H,2H2,1H3,(H,20,22)/b17-15-,21-16+

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Potential Energy
Epot(MMFF94)=127.29 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 305.337 g/mol  logS: -5.13924  SlogP: 3.21617  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0298044  Sterimol/B1: 2.03919  Sterimol/B2: 2.50916  Sterimol/B3: 3.72547
  Sterimol/B4: 8.10689  Sterimol/L: 14.7702 
 
 Surface and Volume Properties
  Accessible surface: 516.385  Positive charged surface: 314.646  Negative charged surface: 201.739  Volume: 285.375
  Hydrophobic surface: 350.113  Hydrophilic surface: 166.272
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 3  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.