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IBS-ZINC02279637

 MMsINC code: MMs01822636
Type: Neutral
Formula: C20H15FN4O3
SMILES:   Fc1ccc(cc1)CCN1C(=O)\C(=C/c2[nH]c3c(n2)cccc3)\C(=O)NC1=O
InChI:   InChI=1/C20H15FN4O3/c21-13-7-5-12(6-8-13)9-10-25-19(27)14(18(26)24-20(25)28)11-17-22-15-3-1-2-4-16(15)23-17/h1-8,11H,9-10H2,(H,22,23)(H,24,26,28)/b14-11-

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=29.6811 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 378.363 g/mol  logS: -5.08098  SlogP: 2.40647  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0365413  Sterimol/B1: 2.66155  Sterimol/B2: 2.82554  Sterimol/B3: 3.57753
  Sterimol/B4: 9.75605  Sterimol/L: 15.7134 
 
 Surface and Volume Properties
  Accessible surface: 600.218  Positive charged surface: 328.541  Negative charged surface: 271.677  Volume: 331.75
  Hydrophobic surface: 441.226  Hydrophilic surface: 158.992
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  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.