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PUBCHEM-ZINC05459119

 MMsINC code: MMs03275976
Type: Neutral
Formula: C10H13FN4
SMILES:   Fc1ccc(cc1)/C(=N/N=C(N)N)/CC
InChI:   InChI=1/C10H13FN4/c1-2-9(14-15-10(12)13)7-3-5-8(11)6-4-7/h3-6H,2H2,1H3,(H4,12,13,15)/b14-9-

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=25.1397 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 208.24 g/mol  logS: -2.72113  SlogP: 1.2132  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.101135  Sterimol/B1: 2.07651  Sterimol/B2: 2.50191  Sterimol/B3: 3.83007
  Sterimol/B4: 7.80566  Sterimol/L: 11.6628 
 
 Surface and Volume Properties
  Accessible surface: 423.461  Positive charged surface: 272.367  Negative charged surface: 151.094  Volume: 198.875
  Hydrophobic surface: 257.322  Hydrophilic surface: 166.139
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  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.