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ASINEX-ZINC04980288

 MMsINC code: MMs00420947
Type: Tautomer
Formula: C17H23N5S
SMILES:   s1cccc1-c1nn2c(N=C(C)C(C)=C2NCCCN(C)C)c1
InChI:   InChI=1/C17H23N5S/c1-12-13(2)19-16-11-14(15-7-5-10-23-15)20-22(16)17(12)18-8-6-9-21(3)4/h5,7,10-11,18H,6,8-9H2,1-4H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=97.4225 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 329.472 g/mol  logS: -3.16664  SlogP: 3.4474  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0323029  Sterimol/B1: 1.99032  Sterimol/B2: 2.88732  Sterimol/B3: 3.36149
  Sterimol/B4: 12.3043  Sterimol/L: 15.5984 
 
 Surface and Volume Properties
  Accessible surface: 604.657  Positive charged surface: 409.447  Negative charged surface: 195.21  Volume: 329.125
  Hydrophobic surface: 562.502  Hydrophilic surface: 42.155
 
 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:


MMs00420946
ASINEX-ZINC04980288