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PUBCHEM-ZINC05131780

 MMsINC code: MMs03206672
Type: Neutral
Formula: C3H9FN2
SMILES:   FCC(N)CN
InChI:   InChI=1/C3H9FN2/c4-1-3(6)2-5/h3H,1-2,5-6H2/t3-/m1/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=21.0097 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 92.117 g/mol  logS: 0.70305  SlogP: -0.7581  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.22285  Sterimol/B1: 2.55875  Sterimol/B2: 2.66272  Sterimol/B3: 3.15622
  Sterimol/B4: 4.02696  Sterimol/L: 8.43433 
 
 Surface and Volume Properties
  Accessible surface: 259.776  Positive charged surface: 202.426  Negative charged surface: 57.3497  Volume: 92.25
  Hydrophobic surface: 106.948  Hydrophilic surface: 152.828
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  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


MMs03206673
PUBCHEM-ZINC05131780