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IBS-ZINC02215788

 MMsINC code: MMs01805524
Type: Neutral
Formula: C17H19N5
SMILES:   n12nc(C)c(c1N=C1C(CCCC1)=C2NN)-c1ccccc1
InChI:   InChI=1/C17H19N5/c1-11-15(12-7-3-2-4-8-12)17-19-14-10-6-5-9-13(14)16(20-18)22(17)21-11/h2-4,7-8,20H,5-6,9-10,18H2,1H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=141.407 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 293.374 g/mol  logS: -4.30832  SlogP: 3.15052  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.06037  Sterimol/B1: 2.45132  Sterimol/B2: 3.18492  Sterimol/B3: 3.63716
  Sterimol/B4: 7.81481  Sterimol/L: 14.324 
 
 Surface and Volume Properties
  Accessible surface: 533.698  Positive charged surface: 363.339  Negative charged surface: 170.359  Volume: 285.625
  Hydrophobic surface: 432.327  Hydrophilic surface: 101.371
 
 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.