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PUBCHEM-ZINC06031804

 MMsINC code: MMs03504430
Type: Neutral
Formula: C5H8N2O3
SMILES:   OC1NC(=O)NC(=O)C1C
InChI:   InChI=1/C5H8N2O3/c1-2-3(8)6-5(10)7-4(2)9/h2-3,8H,1H3,(H2,6,7,9,10)/t2-,3-/m1/s1

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Potential Energy
Epot(MMFF94)=-42.9339 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 144.13 g/mol  logS: 0.09764  SlogP: -1.2197  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.48376  Sterimol/B1: 2.31641  Sterimol/B2: 3.59603  Sterimol/B3: 3.65391
  Sterimol/B4: 4.15494  Sterimol/L: 8.24115 
 
 Surface and Volume Properties
  Accessible surface: 297.463  Positive charged surface: 185.955  Negative charged surface: 111.508  Volume: 121.625
  Hydrophobic surface: 82.3485  Hydrophilic surface: 215.1145
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 3  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.