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PUBCHEM-ZINC05116900

 MMsINC code: MMs03204550
Type: Neutral
Formula: C6H10FN3
SMILES:   FCC(N)Cc1[nH]cnc1
InChI:   InChI=1/C6H10FN3/c7-2-5(8)1-6-3-9-4-10-6/h3-5H,1-2,8H2,(H,9,10)/t5-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=24.969 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 143.165 g/mol  logS: -0.1921  SlogP: 0.24897  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.122003  Sterimol/B1: 2.42062  Sterimol/B2: 2.68581  Sterimol/B3: 3.17134
  Sterimol/B4: 4.36038  Sterimol/L: 10.5876 
 
 Surface and Volume Properties
  Accessible surface: 320.696  Positive charged surface: 247.021  Negative charged surface: 73.6756  Volume: 135.875
  Hydrophobic surface: 193.299  Hydrophilic surface: 127.397
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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


MMs03204551
PUBCHEM-ZINC05116900