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IBS-ZINC05344016

 MMsINC code: MMs01940921
Type: Neutral
Formula: C17H16N4O2
SMILES:   Oc1c(cc(cc1C)C)-c1n[nH]c(c1)C(=O)Nc1cccnc1
InChI:   InChI=1/C17H16N4O2/c1-10-6-11(2)16(22)13(7-10)14-8-15(21-20-14)17(23)19-12-4-3-5-18-9-12/h3-9,22H,1-2H3,(H,19,23)(H,20,21)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=88.2289 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 308.341 g/mol  logS: -3.35331  SlogP: 3.04644  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0098421  Sterimol/B1: 2.03378  Sterimol/B2: 2.43314  Sterimol/B3: 2.85908
  Sterimol/B4: 7.18013  Sterimol/L: 18.2466 
 
 Surface and Volume Properties
  Accessible surface: 559.146  Positive charged surface: 366.674  Negative charged surface: 192.473  Volume: 292.125
  Hydrophobic surface: 414.009  Hydrophilic surface: 145.137
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  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.