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NCID-ZINC01610865

 MMsINC code: MMs02261675
Type: Neutral
Formula: C9H12N2O4
SMILES:   O(CC(O)CO)c1cc(cnc1)C(=O)N
InChI:   InChI=1/C9H12N2O4/c10-9(14)6-1-8(3-11-2-6)15-5-7(13)4-12/h1-3,7,12-13H,4-5H2,(H2,10,14)/t7-/m1/s1

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Potential Energy
Epot(MMFF94)=64.0039 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 212.205 g/mol  logS: -0.02416  SlogP: -1.0875  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0266006  Sterimol/B1: 2.41426  Sterimol/B2: 3.04591  Sterimol/B3: 3.26851
  Sterimol/B4: 4.59799  Sterimol/L: 15.1346 
 
 Surface and Volume Properties
  Accessible surface: 418.866  Positive charged surface: 300.321  Negative charged surface: 118.545  Volume: 189.625
  Hydrophobic surface: 195.849  Hydrophilic surface: 223.017
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 5  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.