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PUBCHEM-ZINC06187935

 MMsINC code: MMs03589155
Type: Neutral
Formula: C19H18N4O2
SMILES:   Oc1cc(ccc1)\C=N\NC(=O)c1[nH]nc(c1)-c1cc(C)c(cc1)C
InChI:   InChI=1/C19H18N4O2/c1-12-6-7-15(8-13(12)2)17-10-18(22-21-17)19(25)23-20-11-14-4-3-5-16(24)9-14/h3-11,24H,1-2H3,(H,21,22)(H,23,25)/b20-11+

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Potential Energy
Epot(MMFF94)=92.1584 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 334.379 g/mol  logS: -5.10818  SlogP: 3.16304  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00259352  Sterimol/B1: 2.11613  Sterimol/B2: 2.50686  Sterimol/B3: 3.29423
  Sterimol/B4: 5.07145  Sterimol/L: 21.1814 
 
 Surface and Volume Properties
  Accessible surface: 634.726  Positive charged surface: 365.743  Negative charged surface: 268.983  Volume: 323
  Hydrophobic surface: 437.199  Hydrophilic surface: 197.527
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 5  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.