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ENAMINE-ZINC05603973

MMsINC code: MMs01627050

Type: Neutral
Formula: C16H13FN4O
SMILES:   Fc1ccc(cc1)C(=O)Nc1n(nc(c1)C)-c1ncccc1
InChI:   InChI=1/C16H13FN4O/c1-11-10-15(21(20-11)14-4-2-3-9-18-14)19-16(22)12-5-7-13(17)8-6-12/h2-10H,1H3,(H,19,22)

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Drug Similarity  |  Similarity to PDB ligands  

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Potential Energy
Epot(MMFF94)=95.0981 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 296.305 g/mol  logS: -3.48153  SlogP: 2.96712  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0124796  Sterimol/B1: 2.23569  Sterimol/B2: 2.56112  Sterimol/B3: 2.59973
  Sterimol/B4: 10.1139  Sterimol/L: 14.052 
 
 Surface and Volume Properties
  Accessible surface: 526.331  Positive charged surface: 283.24  Negative charged surface: 243.091  Volume: 270
  Hydrophobic surface: 470.566  Hydrophilic surface: 55.765
 
 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.