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PUBCHEM-ZINC05612340

 MMsINC code: MMs03324072
Type: Neutral
Formula: C13H15N3O2
SMILES:   o1nc(C)c(C(=O)NC(C)c2ccncc2)c1C
InChI:   InChI=1/C13H15N3O2/c1-8(11-4-6-14-7-5-11)15-13(17)12-9(2)16-18-10(12)3/h4-8H,1-3H3,(H,15,17)/t8-/m1/s1

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Potential Energy
Epot(MMFF94)=49.0184 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 245.282 g/mol  logS: -1.64111  SlogP: 2.27294  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.165581  Sterimol/B1: 2.07155  Sterimol/B2: 3.90871  Sterimol/B3: 4.39614
  Sterimol/B4: 7.19469  Sterimol/L: 13.1846 
 
 Surface and Volume Properties
  Accessible surface: 478.076  Positive charged surface: 294.697  Negative charged surface: 183.379  Volume: 238.375
  Hydrophobic surface: 388.209  Hydrophilic surface: 89.867
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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.