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NCID-ZINC01585905

 MMsINC code: MMs02242175
Type: Neutral
Formula: C7H10FN3
SMILES:   Fc1nc(NCCC)ccn1
InChI:   InChI=1/C7H10FN3/c1-2-4-9-6-3-5-10-7(8)11-6/h3,5H,2,4H2,1H3,(H,9,10,11)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=-3.39114 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 155.176 g/mol  logS: -1.82116  SlogP: 1.4376  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0301884  Sterimol/B1: 2.37497  Sterimol/B2: 2.37601  Sterimol/B3: 3.48986
  Sterimol/B4: 3.66349  Sterimol/L: 12.0814 
 
 Surface and Volume Properties
  Accessible surface: 347.069  Positive charged surface: 234.372  Negative charged surface: 112.698  Volume: 148.375
  Hydrophobic surface: 236.648  Hydrophilic surface: 110.421
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.