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NCID-ZINC01640367

 MMsINC code: MMs02282415
Type: Neutral
Formula: C8H11FN4O3
SMILES:   FC1=CN(C(CCO)C(=O)N)C(=O)N=C1N
InChI:   InChI=1/C8H11FN4O3/c9-4-3-13(8(16)12-6(4)10)5(1-2-14)7(11)15/h3,5,14H,1-2H2,(H2,11,15)(H2,10,12,16)/t5-/m1/s1

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Potential Energy
Epot(MMFF94)=37.0947 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 230.199 g/mol  logS: -1.17485  SlogP: -1.0647  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.171441  Sterimol/B1: 2.47627  Sterimol/B2: 4.31763  Sterimol/B3: 4.94117
  Sterimol/B4: 5.2745  Sterimol/L: 11.1291 
 
 Surface and Volume Properties
  Accessible surface: 394.225  Positive charged surface: 251.17  Negative charged surface: 143.055  Volume: 187.875
  Hydrophobic surface: 134.236  Hydrophilic surface: 259.989
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 4  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: no related molecules available.