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PUBCHEM-ZINC05605873

 MMsINC code: MMs03322766
Type: Neutral
Formula: C6H11N3O2
SMILES:   O(C(=O)C1NC(=NCC1)N)C
InChI:   InChI=1/C6H11N3O2/c1-11-5(10)4-2-3-8-6(7)9-4/h4H,2-3H2,1H3,(H3,7,8,9)/t4-/m0/s1

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Potential Energy
Epot(MMFF94)=-13.5602 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 157.173 g/mol  logS: -0.56387  SlogP: -1.164  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0619803  Sterimol/B1: 2.9042  Sterimol/B2: 2.98371  Sterimol/B3: 3.52599
  Sterimol/B4: 4.34095  Sterimol/L: 11.5574 
 
 Surface and Volume Properties
  Accessible surface: 350.648  Positive charged surface: 285.726  Negative charged surface: 64.9217  Volume: 146.375
  Hydrophobic surface: 200.458  Hydrophilic surface: 150.19
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  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.