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NCID-ZINC01585908

 MMsINC code: MMs02242178
Type: Neutral
Formula: C10H17FN4
SMILES:   Fc1nc(NCCN(CC)CC)ccn1
InChI:   InChI=1/C10H17FN4/c1-3-15(4-2)8-7-12-9-5-6-13-10(11)14-9/h5-6H,3-4,7-8H2,1-2H3,(H,12,13,14)

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Potential Energy
Epot(MMFF94)=18.4679 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 212.272 g/mol  logS: -1.84449  SlogP: 1.3694  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0742172  Sterimol/B1: 2.42356  Sterimol/B2: 3.23344  Sterimol/B3: 3.45123
  Sterimol/B4: 6.1933  Sterimol/L: 13.4039 
 
 Surface and Volume Properties
  Accessible surface: 445.692  Positive charged surface: 316.952  Negative charged surface: 128.739  Volume: 213.75
  Hydrophobic surface: 315.284  Hydrophilic surface: 130.408
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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


MMs02242179
NCID-ZINC01585908