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PUBCHEM-ZINC03635318

 MMsINC code: MMs03029419
Type: Neutral
Formula: C9H14N2O4
SMILES:   OC(C(O)C(O)CO)c1ncc(nc1)C
InChI:   InChI=1/C9H14N2O4/c1-5-2-11-6(3-10-5)8(14)9(15)7(13)4-12/h2-3,7-9,12-15H,4H2,1H3/t7-,8-,9-/m1/s1

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Potential Energy
Epot(MMFF94)=91.0576 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 214.221 g/mol  logS: 1.50169  SlogP: -1.37198  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0796067  Sterimol/B1: 2.76774  Sterimol/B2: 3.16559  Sterimol/B3: 3.79395
  Sterimol/B4: 4.34746  Sterimol/L: 14.1339 
 
 Surface and Volume Properties
  Accessible surface: 415.694  Positive charged surface: 306.077  Negative charged surface: 109.617  Volume: 194.375
  Hydrophobic surface: 244.102  Hydrophilic surface: 171.592
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 6  Acid groups: 0  Basic groups: 0
  Chiral centers: 3
 
 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.