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CHEMDIV-ZINC06821753

 MMsINC code: MMs01044126
Type: Neutral
Formula: C12H13N3O2
SMILES:   o1c(nnc1C(=O)NC(C)C)-c1ccccc1
InChI:   InChI=1/C12H13N3O2/c1-8(2)13-10(16)12-15-14-11(17-12)9-6-4-3-5-7-9/h3-8H,1-2H3,(H,13,16)

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Potential Energy
Epot(MMFF94)=47.8288 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 231.255 g/mol  logS: -3.98428  SlogP: 1.8748  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0254326  Sterimol/B1: 2.24126  Sterimol/B2: 2.94072  Sterimol/B3: 4.20249
  Sterimol/B4: 4.56807  Sterimol/L: 16.1147 
 
 Surface and Volume Properties
  Accessible surface: 473.237  Positive charged surface: 272.249  Negative charged surface: 200.989  Volume: 221.5
  Hydrophobic surface: 310.624  Hydrophilic surface: 162.613
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.