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ASINEX-ZINC04385067

 MMsINC code: MMs00329773
Type: Neutral
Formula: C17H18N4O3
SMILES:   o1cccc1CNc1nc(nn1C(=O)CC)-c1ccc(OC)cc1
InChI:   InChI=1/C17H18N4O3/c1-3-15(22)21-17(18-11-14-5-4-10-24-14)19-16(20-21)12-6-8-13(23-2)9-7-12/h4-10H,3,11H2,1-2H3,(H,18,19,20)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=77.3052 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 326.356 g/mol  logS: -5.12754  SlogP: 3.4754  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0226902  Sterimol/B1: 2.47895  Sterimol/B2: 3.04291  Sterimol/B3: 3.45685
  Sterimol/B4: 9.68334  Sterimol/L: 18.5212 
 
 Surface and Volume Properties
  Accessible surface: 609.551  Positive charged surface: 392.973  Negative charged surface: 216.577  Volume: 310
  Hydrophobic surface: 492.392  Hydrophilic surface: 117.159
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.