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PUBCHEM-ZINC06634651

 MMsINC code: MMs03831296
Type: Neutral
Formula: C17H18N4O2
SMILES:   o1cccc1CNc1nc(nn1C(=O)CC)-c1ccc(cc1)C
InChI:   InChI=1/C17H18N4O2/c1-3-15(22)21-17(18-11-14-5-4-10-23-14)19-16(20-21)13-8-6-12(2)7-9-13/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)=66.7566 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 310.357 g/mol  logS: -5.55108  SlogP: 3.77522  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0256931  Sterimol/B1: 2.50036  Sterimol/B2: 3.04803  Sterimol/B3: 3.45574
  Sterimol/B4: 9.54529  Sterimol/L: 17.2103 
 
 Surface and Volume Properties
  Accessible surface: 602.842  Positive charged surface: 366.041  Negative charged surface: 236.801  Volume: 305
  Hydrophobic surface: 491.73  Hydrophilic surface: 111.112
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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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Ions/Tautomers related molecules: no related molecules available.