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NCID-ZINC01754741

 MMsINC code: MMs02364034
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-/m0/s1

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Potential Energy
Epot(MMFF94)=-12.0476 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: 0.174444  Sterimol/B1: 2.33186  Sterimol/B2: 2.37349  Sterimol/B3: 4.48931
  Sterimol/B4: 5.04497  Sterimol/L: 11.4508 
 
 Surface and Volume Properties
  Accessible surface: 355.137  Positive charged surface: 220.575  Negative charged surface: 134.562  Volume: 167.875
  Hydrophobic surface: 140.264  Hydrophilic surface: 214.873
 
 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.