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PUBCHEM-ZINC03165574

MMsINC code: MMs03004169

Type: Neutral
Formula: C8H12N2O3
SMILES:   O=C1NC(=O)NC=C1C(O)C(C)C
InChI:   InChI=1/C8H12N2O3/c1-4(2)6(11)5-3-9-8(13)10-7(5)12/h3-4,6,11H,1-2H3,(H2,9,10,12,13)/t6-/m1/s1

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Potential Energy
Epot(MMFF94)=-6.16236 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 184.195 g/mol  logS: -0.95085  SlogP: -0.2734  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.155217  Sterimol/B1: 2.36837  Sterimol/B2: 2.90239  Sterimol/B3: 4.5848
  Sterimol/B4: 4.69778  Sterimol/L: 11.4303 
 
 Surface and Volume Properties
  Accessible surface: 354.176  Positive charged surface: 215.12  Negative charged surface: 139.057  Volume: 167.25
  Hydrophobic surface: 137.696  Hydrophilic surface: 216.48
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 3  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.