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IBS-ZINC05277616

 MMsINC code: MMs01936740
Type: Neutral
Formula: C20H21FN4O
SMILES:   Fc1cc2c3N=CN(\N=C\C4C(CC(=CC4C)C)C)C(=O)c3[nH]c2cc1
InChI:   InChI=1/C20H21FN4O/c1-11-6-12(2)16(13(3)7-11)9-23-25-10-22-18-15-8-14(21)4-5-17(15)24-19(18)20(25)26/h4-6,8-10,12-13,16,24H,7H2,1-3H3/b23-9+/t12-,13-,16+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=90.5703 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 352.413 g/mol  logS: -5.00982  SlogP: 4.6468  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0533427  Sterimol/B1: 2.24734  Sterimol/B2: 3.33285  Sterimol/B3: 4.70126
  Sterimol/B4: 6.17906  Sterimol/L: 19.3247 
 
 Surface and Volume Properties
  Accessible surface: 607.425  Positive charged surface: 368.552  Negative charged surface: 233.173  Volume: 333.75
  Hydrophobic surface: 441.353  Hydrophilic surface: 166.072
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 3
 
 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.