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ENAMINE-ZINC00401339

 MMsINC code: MMs01229901
Type: Neutral
Formula: C7H11N3O2
SMILES:   O=C1NC(=O)N(CCC)C(N)=C1
InChI:   InChI=1/C7H11N3O2/c1-2-3-10-5(8)4-6(11)9-7(10)12/h4H,2-3,8H2,1H3,(H,9,11,12)

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Potential Energy
Epot(MMFF94)=-24.116 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 169.184 g/mol  logS: -0.88216  SlogP: -0.2517  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0783729  Sterimol/B1: 2.46685  Sterimol/B2: 3.06101  Sterimol/B3: 4.00452
  Sterimol/B4: 4.45328  Sterimol/L: 11.3952 
 
 Surface and Volume Properties
  Accessible surface: 348.231  Positive charged surface: 225.37  Negative charged surface: 122.861  Volume: 153.875
  Hydrophobic surface: 150.308  Hydrophilic surface: 197.923
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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.