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ASINEX-ZINC00337849

MMsINC code: MMs00120583

Type: Neutral
Formula: C18H19N5O
SMILES:   O1CCN(CC1)c1ncnc(-n2nc(cc2-c2ccccc2)C)c1
InChI:   InChI=1/C18H19N5O/c1-14-11-16(15-5-3-2-4-6-15)23(21-14)18-12-17(19-13-20-18)22-7-9-24-10-8-22/h2-6,11-13H,7-10H2,1H3

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Drug Similarity  |  Similarity to PDB ligands  

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Potential Energy
Epot(MMFF94)=135.252 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 321.384 g/mol  logS: -3.99163  SlogP: 2.47432  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0304079  Sterimol/B1: 2.01936  Sterimol/B2: 2.91674  Sterimol/B3: 3.18851
  Sterimol/B4: 10.0486  Sterimol/L: 15.4459 
 
 Surface and Volume Properties
  Accessible surface: 571.43  Positive charged surface: 406.526  Negative charged surface: 164.904  Volume: 314.125
  Hydrophobic surface: 483.105  Hydrophilic surface: 88.325
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 4  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.