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PUBCHEM-ZINC00168226

 MMsINC code: MMs02636109
Type: Tautomer
Formula: C17H18N4
SMILES:   n1c2c(n(C)c1\N=C/c1ccc(N(C)C)cc1)cccc2
InChI:   InChI=1/C17H18N4/c1-20(2)14-10-8-13(9-11-14)12-18-17-19-15-6-4-5-7-16(15)21(17)3/h4-12H,1-3H3/b18-12-

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=119.577 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 278.359 g/mol  logS: -4.15248  SlogP: 3.7491  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.138823  Sterimol/B1: 2.27158  Sterimol/B2: 3.87695  Sterimol/B3: 5.92385
  Sterimol/B4: 6.82434  Sterimol/L: 12.8847 
 
 Surface and Volume Properties
  Accessible surface: 522.964  Positive charged surface: 385.71  Negative charged surface: 137.254  Volume: 285.375
  Hydrophobic surface: 466.789  Hydrophilic surface: 56.175
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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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Parent related molecule:


MMs02636108
PUBCHEM-ZINC00168226