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ASINEX-ZINC04363302

 MMsINC code: MMs00327291
Type: Neutral
Formula: C18H21N7O2
SMILES:   O1CCN(CC1)c1nc(nc(OC)n1)N\N=C\c1c2c([nH]c1C)cccc2
InChI:   InChI=1/C18H21N7O2/c1-12-14(13-5-3-4-6-15(13)20-12)11-19-24-16-21-17(23-18(22-16)26-2)25-7-9-27-10-8-25/h3-6,11,20H,7-10H2,1-2H3,(H,21,22,23,24)/b19-11+

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=73.8155 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 367.413 g/mol  logS: -4.75001  SlogP: 1.95252  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0128281  Sterimol/B1: 3.0136  Sterimol/B2: 3.09449  Sterimol/B3: 4.28997
  Sterimol/B4: 7.15897  Sterimol/L: 19.6237 
 
 Surface and Volume Properties
  Accessible surface: 631.343  Positive charged surface: 475.175  Negative charged surface: 150.353  Volume: 344.875
  Hydrophobic surface: 468.009  Hydrophilic surface: 163.334
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 5  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.