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PUBCHEM-ZINC02014265

 MMsINC code: MMs02850988
Type: Neutral
Formula: C6H11N3O2
SMILES:   O=C1NC(NC(=O)N1)C(C)C
InChI:   InChI=1/C6H11N3O2/c1-3(2)4-7-5(10)9-6(11)8-4/h3-4H,1-2H3,(H3,7,8,9,10,11)

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Potential Energy
Epot(MMFF94)=-57.4023 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 157.173 g/mol  logS: -0.59318  SlogP: -0.0091  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.105468  Sterimol/B1: 2.72389  Sterimol/B2: 2.81442  Sterimol/B3: 3.15059
  Sterimol/B4: 5.17814  Sterimol/L: 9.32485 
 
 Surface and Volume Properties
  Accessible surface: 325.805  Positive charged surface: 208.709  Negative charged surface: 117.095  Volume: 142.875
  Hydrophobic surface: 119.155  Hydrophilic surface: 206.65
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 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.