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ASINEX-ZINC04611286

 MMsINC code: MMs00355967
Type: Neutral
Formula: C18H20N6
SMILES:   [nH]1c2c(c3nnc(nc13)N\N=C/C1CC=C(CC1C)C)cccc2
InChI:   InChI=1/C18H20N6/c1-11-7-8-13(12(2)9-11)10-19-23-18-21-17-16(22-24-18)14-5-3-4-6-15(14)20-17/h3-7,10,12-13H,8-9H2,1-2H3,(H2,20,21,23,24)/b19-10-/t12-,13-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=99.6221 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 320.4 g/mol  logS: -5.14213  SlogP: 3.8962  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0333208  Sterimol/B1: 2.67965  Sterimol/B2: 2.68616  Sterimol/B3: 4.52977
  Sterimol/B4: 6.43202  Sterimol/L: 18.3593 
 
 Surface and Volume Properties
  Accessible surface: 595.23  Positive charged surface: 371.609  Negative charged surface: 217.138  Volume: 313.75
  Hydrophobic surface: 425.009  Hydrophilic surface: 170.221
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 5  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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.