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IBS-ZINC05561595

 MMsINC code: MMs01956013
Type: Neutral
Formula: C20H18N4
SMILES:   n12ncc(c1N=C(C=C2NCc1ccccc1)C)-c1ccccc1
InChI:   InChI=1/C20H18N4/c1-15-12-19(21-13-16-8-4-2-5-9-16)24-20(23-15)18(14-22-24)17-10-6-3-7-11-17/h2-12,14,21H,13H2,1H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=108.593 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 314.392 g/mol  logS: -5.22658  SlogP: 4.5107  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0490616  Sterimol/B1: 2.05612  Sterimol/B2: 3.1443  Sterimol/B3: 4.21532
  Sterimol/B4: 8.34562  Sterimol/L: 18.4974 
 
 Surface and Volume Properties
  Accessible surface: 598.804  Positive charged surface: 362.222  Negative charged surface: 236.582  Volume: 320.125
  Hydrophobic surface: 554.338  Hydrophilic surface: 44.466
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  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.