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NCID-ZINC01677572

 MMsINC code: MMs02312561
Type: Neutral
Formula: C6H13N3O3
SMILES:   OC(CCCNC(N)=N)C(O)=O
InChI:   InChI=1/C6H13N3O3/c7-6(8)9-3-1-2-4(10)5(11)12/h4,10H,1-3H2,(H,11,12)(H4,7,8,9)/t4-/m0/s1

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Potential Energy
Epot(MMFF94)=-26.8535 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 175.188 g/mol  logS: -0.10792  SlogP: -1.30483  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0552892  Sterimol/B1: 2.69585  Sterimol/B2: 3.00965  Sterimol/B3: 3.33027
  Sterimol/B4: 3.35857  Sterimol/L: 13.1877 
 
 Surface and Volume Properties
  Accessible surface: 378.394  Positive charged surface: 264.859  Negative charged surface: 113.536  Volume: 160
  Hydrophobic surface: 97.7925  Hydrophilic surface: 280.6015
 
 Pharmacophoric Properties
  Hydrogen bond donors: 6  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: no related molecules available.