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CHEMBLOCK-ZINC01420914

 MMsINC code: MMs00518414
Type: Neutral
Formula: C13H15N3O2
SMILES:   O(C)c1cc(C)c(NC(=O)c2cn(nc2)C)cc1
InChI:   InChI=1/C13H15N3O2/c1-9-6-11(18-3)4-5-12(9)15-13(17)10-7-14-16(2)8-10/h4-8H,1-3H3,(H,15,17)

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Potential Energy
Epot(MMFF94)=65.895 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 245.282 g/mol  logS: -1.89577  SlogP: 2.34862  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0157179  Sterimol/B1: 2.05277  Sterimol/B2: 2.16333  Sterimol/B3: 2.83779
  Sterimol/B4: 6.66238  Sterimol/L: 16.4592 
 
 Surface and Volume Properties
  Accessible surface: 486.592  Positive charged surface: 348.443  Negative charged surface: 138.149  Volume: 239.375
  Hydrophobic surface: 405.46  Hydrophilic surface: 81.132
 
 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.