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CHEMDIV-ZINC06821001

 MMsINC code: MMs01043896
Type: Neutral
Formula: C12H13N3O2
SMILES:   o1c(nnc1CC(=O)NC)-c1ccc(cc1)C
InChI:   InChI=1/C12H13N3O2/c1-8-3-5-9(6-4-8)12-15-14-11(17-12)7-10(16)13-2/h3-6H,7H2,1-2H3,(H,13,16)

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Potential Energy
Epot(MMFF94)=39.173 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 231.255 g/mol  logS: -3.86525  SlogP: 1.33349  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0429407  Sterimol/B1: 2.8044  Sterimol/B2: 3.09715  Sterimol/B3: 3.61321
  Sterimol/B4: 4.78938  Sterimol/L: 16.2369 
 
 Surface and Volume Properties
  Accessible surface: 475.65  Positive charged surface: 308.237  Negative charged surface: 167.414  Volume: 222.75
  Hydrophobic surface: 354.293  Hydrophilic surface: 121.357
 
 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.