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PUBCHEM-ZINC05426231

 MMsINC code: MMs03266920
Type: Neutral
Formula: C6H11N3O2
SMILES:   OC(=O)C1NC(=NCCC1)N
InChI:   InChI=1/C6H11N3O2/c7-6-8-3-1-2-4(9-6)5(10)11/h4H,1-3H2,(H,10,11)(H3,7,8,9)/t4-/m0/s1

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Potential Energy
Epot(MMFF94)=-4.37005 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 157.173 g/mol  logS: -0.35331  SlogP: -0.8623  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.17613  Sterimol/B1: 2.52059  Sterimol/B2: 2.57062  Sterimol/B3: 3.45076
  Sterimol/B4: 6.24537  Sterimol/L: 9.68166 
 
 Surface and Volume Properties
  Accessible surface: 334.118  Positive charged surface: 246.66  Negative charged surface: 87.4579  Volume: 144.375
  Hydrophobic surface: 137.545  Hydrophilic surface: 196.573
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 3  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


MMs03266921
PUBCHEM-ZINC05426231