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NCID-ZINC01695653

 MMsINC code: MMs02326566
Type: Tautomer
Formula: C17H19N5
SMILES:   N(/NC(N\N=C\c1ccc(cc1)C)=N)=C/c1ccc(cc1)C
InChI:   InChI=1/C17H19N5/c1-13-3-7-15(8-4-13)11-19-21-17(18)22-20-12-16-9-5-14(2)6-10-16/h3-12H,1-2H3,(H3,18,21,22)/b19-11-,20-12+

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=106.12 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 293.374 g/mol  logS: -4.76721  SlogP: 2.78541  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0135284  Sterimol/B1: 2.27582  Sterimol/B2: 2.46733  Sterimol/B3: 3.11275
  Sterimol/B4: 7.49071  Sterimol/L: 19.1329 
 
 Surface and Volume Properties
  Accessible surface: 586.998  Positive charged surface: 371.759  Negative charged surface: 215.239  Volume: 302.625
  Hydrophobic surface: 446.988  Hydrophilic surface: 140.01
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  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:


MMs02326565
NCID-ZINC01695653