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CHEMDIV-ZINC02460658

 MMsINC code: MMs00877211
Type: Tautomer
Formula: C17H19N5
SMILES:   n12c(nc(-c3cccnc3)c1NC1CCCCC1)C=NC=C2
InChI:   InChI=1/C17H19N5/c1-2-6-14(7-3-1)20-17-16(13-5-4-8-18-11-13)21-15-12-19-9-10-22(15)17/h4-5,8-12,14,20H,1-3,6-7H2

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=165.19 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 293.374 g/mol  logS: -2.71987  SlogP: 3.5504  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0744794  Sterimol/B1: 2.83189  Sterimol/B2: 3.46216  Sterimol/B3: 3.71893
  Sterimol/B4: 7.22856  Sterimol/L: 14.3808 
 
 Surface and Volume Properties
  Accessible surface: 513.464  Positive charged surface: 388.287  Negative charged surface: 125.177  Volume: 288.875
  Hydrophobic surface: 432.293  Hydrophilic surface: 81.171
 
 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:


MMs00877210
CHEMDIV-ZINC02460658