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PUBCHEM-ZINC05576055

 MMsINC code: MMs03311837
Type: Neutral
Formula: C19H18N4O3
SMILES:   O=C1N(NC(C)=C1\C=N\NC(=O)C(O)c1ccccc1)c1ccccc1
InChI:   InChI=1/C19H18N4O3/c1-13-16(19(26)23(22-13)15-10-6-3-7-11-15)12-20-21-18(25)17(24)14-8-4-2-5-9-14/h2-12,17,22,24H,1H3,(H,21,25)/b20-12+/t17-/m1/s1

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Potential Energy
Epot(MMFF94)=137.21 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 350.378 g/mol  logS: -3.8926  SlogP: 1.7429  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0515907  Sterimol/B1: 2.07932  Sterimol/B2: 3.65024  Sterimol/B3: 4.43673
  Sterimol/B4: 8.76899  Sterimol/L: 17.8127 
 
 Surface and Volume Properties
  Accessible surface: 620.299  Positive charged surface: 346.178  Negative charged surface: 274.121  Volume: 330.25
  Hydrophobic surface: 467.809  Hydrophilic surface: 152.49
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 4  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.