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NCID-ZINC05395783

 MMsINC code: MMs02459111
Type: Tautomer
Formula: C17H19N5
SMILES:   N(/N(C(N(\N=C\c1ccccc1)C)=N)C)=C/c1ccccc1
InChI:   InChI=1/C17H19N5/c1-21(19-13-15-9-5-3-6-10-15)17(18)22(2)20-14-16-11-7-4-8-12-16/h3-14,18H,1-2H3/b18-17-,19-13-,20-14+

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=155.683 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 293.374 g/mol  logS: -3.60739  SlogP: 2.85297  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.109963  Sterimol/B1: 2.08822  Sterimol/B2: 3.87926  Sterimol/B3: 4.66055
  Sterimol/B4: 6.74029  Sterimol/L: 16.5124 
 
 Surface and Volume Properties
  Accessible surface: 556.986  Positive charged surface: 367.316  Negative charged surface: 189.67  Volume: 301.625
  Hydrophobic surface: 478.46  Hydrophilic surface: 78.526
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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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Parent related molecule:


MMs02459110
NCID-ZINC05395783