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PUBCHEM-ZINC05411105

 MMsINC code: MMs03260372
Type: Neutral
Formula: C6H13N3O3
SMILES:   OC(CCCN=C(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-/m1/s1

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Potential Energy
Epot(MMFF94)=-10.5042 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 175.188 g/mol  logS: -0.10792  SlogP: -1.5145  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0603836  Sterimol/B1: 3.00233  Sterimol/B2: 3.03313  Sterimol/B3: 3.43009
  Sterimol/B4: 4.02366  Sterimol/L: 12.9577 
 
 Surface and Volume Properties
  Accessible surface: 386.319  Positive charged surface: 279.332  Negative charged surface: 106.987  Volume: 161.5
  Hydrophobic surface: 104.05  Hydrophilic surface: 282.269
 
 Pharmacophoric Properties
  Hydrogen bond donors: 5  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.