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PUBCHEM-ZINC01281306

 MMsINC code: MMs02793007
Type: Neutral
Formula: C7H11N3O
SMILES:   O=C1NC(=NC=C1)NC(C)C
InChI:   InChI=1/C7H11N3O/c1-5(2)9-7-8-4-3-6(11)10-7/h3-5H,1-2H3,(H2,8,9,10,11)

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Potential Energy
Epot(MMFF94)=-22.8351 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 153.185 g/mol  logS: -1.16224  SlogP: -0.0161  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0984626  Sterimol/B1: 2.28934  Sterimol/B2: 2.81984  Sterimol/B3: 4.05376
  Sterimol/B4: 4.45369  Sterimol/L: 10.982 
 
 Surface and Volume Properties
  Accessible surface: 350.571  Positive charged surface: 248.596  Negative charged surface: 101.975  Volume: 151.125
  Hydrophobic surface: 202.626  Hydrophilic surface: 147.945
 
 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.