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NCID-ZINC01605461

 MMsINC code: MMs02257662
Type: Neutral
Formula: C5H8N2O3
SMILES:   O=C1NCNC(C1)C(O)=O
InChI:   InChI=1/C5H8N2O3/c8-4-1-3(5(9)10)6-2-7-4/h3,6H,1-2H2,(H,7,8)(H,9,10)/t3-/m1/s1

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Potential Energy
Epot(MMFF94)=-6.98092 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 144.13 g/mol  logS: 0.73785  SlogP: -1.4934  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.139108  Sterimol/B1: 2.59255  Sterimol/B2: 2.93442  Sterimol/B3: 3.0677
  Sterimol/B4: 4.50349  Sterimol/L: 9.6413 
 
 Surface and Volume Properties
  Accessible surface: 303.876  Positive charged surface: 202.688  Negative charged surface: 101.188  Volume: 121.125
  Hydrophobic surface: 94.4514  Hydrophilic surface: 209.4246
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 4  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


MMs02257663
NCID-ZINC01605461