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PUBCHEM-ZINC06523411

 MMsINC code: MMs03781530
Type: Neutral
Formula: C10H14FN3O3
SMILES:   FC1CN(N2C=C(C)C(=O)NC2=O)CC1CO
InChI:   InChI=1/C10H14FN3O3/c1-6-2-14(10(17)12-9(6)16)13-3-7(5-15)8(11)4-13/h2,7-8,15H,3-5H2,1H3,(H,12,16,17)/t7-,8+/m1/s1

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Potential Energy
Epot(MMFF94)=38.6605 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 243.238 g/mol  logS: -0.4432  SlogP: 0.0391  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.101935  Sterimol/B1: 2.78913  Sterimol/B2: 2.95548  Sterimol/B3: 4.05276
  Sterimol/B4: 5.03777  Sterimol/L: 13.7697 
 
 Surface and Volume Properties
  Accessible surface: 431.832  Positive charged surface: 291.346  Negative charged surface: 140.485  Volume: 208
  Hydrophobic surface: 244.618  Hydrophilic surface: 187.214
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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.