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NCID-ZINC01668424

 MMsINC code: MMs02304509
Type: Neutral
Formula: C8H14N4O3
SMILES:   O=C1N(C)C(=O)N(C)C(N)=C1NCCO
InChI:   InChI=1/C8H14N4O3/c1-11-6(9)5(10-3-4-13)7(14)12(2)8(11)15/h10,13H,3-4,9H2,1-2H3

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Potential Energy
Epot(MMFF94)=39.3619 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 214.225 g/mol  logS: 0.12286  SlogP: -1.7801  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0384378  Sterimol/B1: 2.55148  Sterimol/B2: 2.57227  Sterimol/B3: 2.74838
  Sterimol/B4: 6.89012  Sterimol/L: 11.848 
 
 Surface and Volume Properties
  Accessible surface: 409.329  Positive charged surface: 342.366  Negative charged surface: 66.9625  Volume: 193.5
  Hydrophobic surface: 233.798  Hydrophilic surface: 175.531
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 3  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.