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CHEMSTAR-ZINC03163292

 MMsINC code: MMs01085142
Type: Neutral
Formula: C8H13N3O2
SMILES:   O=C1N(C)C(=O)NC(NCCC)=C1
InChI:   InChI=1/C8H13N3O2/c1-3-4-9-6-5-7(12)11(2)8(13)10-6/h5,9H,3-4H2,1-2H3,(H,10,13)

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Potential Energy
Epot(MMFF94)=-27.8786 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 183.211 g/mol  logS: -0.95774  SlogP: 0.009  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0238446  Sterimol/B1: 2.37609  Sterimol/B2: 2.5122  Sterimol/B3: 3.41048
  Sterimol/B4: 4.66591  Sterimol/L: 13.4089 
 
 Surface and Volume Properties
  Accessible surface: 392.34  Positive charged surface: 283.438  Negative charged surface: 108.902  Volume: 174.5
  Hydrophobic surface: 236.831  Hydrophilic surface: 155.509
 
 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.