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PUBCHEM-ZINC06521459

 MMsINC code: MMs03779845
Type: Neutral
Formula: C10H14FN3O3
SMILES:   FC1CC(OC1N1C=C(C)C(=NC1=O)N)CO
InChI:   InChI=1/C10H14FN3O3/c1-5-3-14(10(16)13-8(5)12)9-7(11)2-6(4-15)17-9/h3,6-7,9,15H,2,4H2,1H3,(H2,12,13,16)/t6-,7-,9+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=35.9022 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 243.238 g/mol  logS: -1.0199  SlogP: 0.5483  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.111509  Sterimol/B1: 2.87392  Sterimol/B2: 3.01534  Sterimol/B3: 4.47435
  Sterimol/B4: 4.81385  Sterimol/L: 12.7846 
 
 Surface and Volume Properties
  Accessible surface: 430.082  Positive charged surface: 293.324  Negative charged surface: 136.758  Volume: 211.25
  Hydrophobic surface: 232.168  Hydrophilic surface: 197.914
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 3
 
 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.