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PUBCHEM-ZINC05927448

 MMsINC code: MMs03447474
Type: Neutral
Formula: C19H18N4O3
SMILES:   Oc1cc(O)ccc1\C=N\NC(=O)c1[nH]nc(c1)-c1cc(C)c(cc1)C
InChI:   InChI=1/C19H18N4O3/c1-11-3-4-13(7-12(11)2)16-9-17(22-21-16)19(26)23-20-10-14-5-6-15(24)8-18(14)25/h3-10,24-25H,1-2H3,(H,21,22)(H,23,26)/b20-10+

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Potential Energy
Epot(MMFF94)=104.415 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 350.378 g/mol  logS: -4.74623  SlogP: 2.86864  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00314572  Sterimol/B1: 2.30026  Sterimol/B2: 2.51063  Sterimol/B3: 3.17171
  Sterimol/B4: 5.09264  Sterimol/L: 21.6504 
 
 Surface and Volume Properties
  Accessible surface: 641.057  Positive charged surface: 382.018  Negative charged surface: 259.039  Volume: 332
  Hydrophobic surface: 414.231  Hydrophilic surface: 226.826
 
 Pharmacophoric Properties
  Hydrogen bond donors: 5  Hydrogen bond acceptors: 6  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.