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CHEMBLOCK-ZINC00082298

 MMsINC code: MMs00494874
Type: Neutral
Formula: C6H9N3O2
SMILES:   O=C1NC(=O)NC=C1N(C)C
InChI:   InChI=1/C6H9N3O2/c1-9(2)4-3-7-6(11)8-5(4)10/h3H,1-2H3,(H2,7,8,10,11)

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Potential Energy
Epot(MMFF94)=18.2991 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 155.157 g/mol  logS: -0.37649  SlogP: -0.7712  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.142456  Sterimol/B1: 2.36977  Sterimol/B2: 2.50766  Sterimol/B3: 3.98251
  Sterimol/B4: 4.82332  Sterimol/L: 10.2679 
 
 Surface and Volume Properties
  Accessible surface: 328.294  Positive charged surface: 242.205  Negative charged surface: 86.0887  Volume: 139.25
  Hydrophobic surface: 176.209  Hydrophilic surface: 152.085
 
 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.