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ASINEX-ZINC04747898

 MMsINC code: MMs00369170
Type: Neutral
Formula: C13H13IN4O
SMILES:   Ic1ccc(cc1)/C(=N/NC=1NC(=O)C=C(N=1)C)/C
InChI:   InChI=1/C13H13IN4O/c1-8-7-12(19)16-13(15-8)18-17-9(2)10-3-5-11(14)6-4-10/h3-7H,1-2H3,(H2,15,16,18,19)/b17-9+

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=43.6312 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 368.178 g/mol  logS: -4.1188  SlogP: 1.9944  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00768984  Sterimol/B1: 2.51205  Sterimol/B2: 2.51482  Sterimol/B3: 2.57139
  Sterimol/B4: 7.05182  Sterimol/L: 16.0591 
 
 Surface and Volume Properties
  Accessible surface: 531.041  Positive charged surface: 258.402  Negative charged surface: 272.639  Volume: 270.5
  Hydrophobic surface: 410.687  Hydrophilic surface: 120.354
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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.