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PUBCHEM-ZINC02082930

 MMsINC code: MMs02870919
Type: Neutral
Formula: C19H16IN5O
SMILES:   Ic1ccc(N2NC(=C)\C(=C\Nc3cc4[nH]c(nc4cc3)C)\C2=O)cc1
InChI:   InChI=1/C19H16IN5O/c1-11-16(19(26)25(24-11)15-6-3-13(20)4-7-15)10-21-14-5-8-17-18(9-14)23-12(2)22-17/h3-10,21,24H,1H2,2H3,(H,22,23)/b16-10-

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Potential Energy
Epot(MMFF94)=111.52 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 457.275 g/mol  logS: -5.16536  SlogP: 3.83682  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.00160537  Sterimol/B1: 2.36185  Sterimol/B2: 2.51202  Sterimol/B3: 4.48769
  Sterimol/B4: 7.41657  Sterimol/L: 20.6663 
 
 Surface and Volume Properties
  Accessible surface: 645.004  Positive charged surface: 306.078  Negative charged surface: 338.926  Volume: 348.125
  Hydrophobic surface: 508.272  Hydrophilic surface: 136.732
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  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.