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NCID-ZINC01611430

 MMsINC code: MMs02262080
Type: Neutral
Formula: C9H12N2O3
SMILES:   O(CC(O)C)c1cc(cnc1)C(=O)N
InChI:   InChI=1/C9H12N2O3/c1-6(12)5-14-8-2-7(9(10)13)3-11-4-8/h2-4,6,12H,5H2,1H3,(H2,10,13)/t6-/m0/s1

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Potential Energy
Epot(MMFF94)=52.7387 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 196.206 g/mol  logS: -0.55391  SlogP: -0.0599  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0441527  Sterimol/B1: 2.47183  Sterimol/B2: 3.09087  Sterimol/B3: 4.1462
  Sterimol/B4: 4.83608  Sterimol/L: 13.1071 
 
 Surface and Volume Properties
  Accessible surface: 398.878  Positive charged surface: 283.776  Negative charged surface: 115.102  Volume: 182.125
  Hydrophobic surface: 206.622  Hydrophilic surface: 192.256
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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.