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ASINEX-ZINC00489582

 MMsINC code: MMs00137190
Type: Tautomer
Formula: C17H20N6
SMILES:   [nH]1cc(c2c1cccc2)CCNC(Nc1nc(cc(n1)C)C)=N
InChI:   InChI=1/C17H20N6/c1-11-9-12(2)22-17(21-11)23-16(18)19-8-7-13-10-20-15-6-4-3-5-14(13)15/h3-6,9-10,20H,7-8H2,1-2H3,(H3,18,19,21,22,23)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=13.7308 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 308.389 g/mol  logS: -3.8796  SlogP: 2.75368  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0637953  Sterimol/B1: 2.1799  Sterimol/B2: 3.14015  Sterimol/B3: 5.50553
  Sterimol/B4: 6.858  Sterimol/L: 18.2729 
 
 Surface and Volume Properties
  Accessible surface: 598.064  Positive charged surface: 401.854  Negative charged surface: 191.85  Volume: 308.875
  Hydrophobic surface: 443.608  Hydrophilic surface: 154.456
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  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:


MMs00137189
ASINEX-ZINC00489582