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PUBCHEM-ZINC00330390

 MMsINC code: MMs02656459
Type: Neutral
Formula: C8H13N3O2
SMILES:   O=C1NC(=O)N(C)C(N)=C1CCC
InChI:   InChI=1/C8H13N3O2/c1-3-4-5-6(9)11(2)8(13)10-7(5)12/h3-4,9H2,1-2H3,(H,10,12,13)

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Potential Energy
Epot(MMFF94)=-16.1978 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 183.211 g/mol  logS: -1.40057  SlogP: 0.1384  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0693479  Sterimol/B1: 2.45731  Sterimol/B2: 3.1453  Sterimol/B3: 3.44828
  Sterimol/B4: 4.80101  Sterimol/L: 11.2564 
 
 Surface and Volume Properties
  Accessible surface: 370.879  Positive charged surface: 264.779  Negative charged surface: 106.1  Volume: 170.625
  Hydrophobic surface: 187.995  Hydrophilic surface: 182.884
 
 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.