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PUBCHEM-ZINC05974123

 MMsINC code: MMs03469731
Type: Tautomer
Formula: C16H13FN4O2
SMILES:   Fc1ccc(cc1)Cc1c[nH]cc1/C(/O)=C/C(=O)c1[nH]ncn1
InChI:   InChI=1/C16H13FN4O2/c17-12-3-1-10(2-4-12)5-11-7-18-8-13(11)14(22)6-15(23)16-19-9-20-21-16/h1-4,6-9,18,22H,5H2,(H,19,20,21)/b14-6+

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=75.012 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 312.304 g/mol  logS: -2.60904  SlogP: 2.64447  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.217883  Sterimol/B1: 2.46133  Sterimol/B2: 4.32503  Sterimol/B3: 5.98749
  Sterimol/B4: 6.07587  Sterimol/L: 13.963 
 
 Surface and Volume Properties
  Accessible surface: 522.619  Positive charged surface: 312.588  Negative charged surface: 210.031  Volume: 278.5
  Hydrophobic surface: 288.12  Hydrophilic surface: 234.499
 
 Pharmacophoric Properties
  Hydrogen bond donors: 5  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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Parent related molecule:


MMs03469729
PUBCHEM-ZINC05974123