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PUBCHEM-ZINC00231564

 MMsINC code: MMs02642760
Type: Neutral
Formula: C8H13N3O2
SMILES:   O=C1NC(=O)NC=C1N(CC)CC
InChI:   InChI=1/C8H13N3O2/c1-3-11(4-2)6-5-9-8(13)10-7(6)12/h5H,3-4H2,1-2H3,(H2,9,10,12,13)

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Potential Energy
Epot(MMFF94)=15.5327 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 183.211 g/mol  logS: -1.03091  SlogP: 0.009  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.281556  Sterimol/B1: 2.20057  Sterimol/B2: 3.53709  Sterimol/B3: 3.97418
  Sterimol/B4: 6.64392  Sterimol/L: 10.3071 
 
 Surface and Volume Properties
  Accessible surface: 371.695  Positive charged surface: 249.773  Negative charged surface: 121.922  Volume: 176.75
  Hydrophobic surface: 170.784  Hydrophilic surface: 200.911
 
 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.