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NCID-ZINC04773469

 MMsINC code: MMs02403338
Type: Tautomer
Formula: C19H18N6
SMILES:   [nH]1c2ncnc(N)c2nc1-c1ccc(cc1)CCc1cc(N)ccc1
InChI:   InChI=1/C19H18N6/c20-15-3-1-2-13(10-15)5-4-12-6-8-14(9-7-12)18-24-16-17(21)22-11-23-19(16)25-18/h1-3,6-11H,4-5,20H2,(H3,21,22,23,24,25)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=73.3966 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 330.395 g/mol  logS: -6.40192  SlogP: 2.96944  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00970687  Sterimol/B1: 2.46386  Sterimol/B2: 2.46398  Sterimol/B3: 3.00813
  Sterimol/B4: 5.71907  Sterimol/L: 19.8187 
 
 Surface and Volume Properties
  Accessible surface: 597.363  Positive charged surface: 402.325  Negative charged surface: 195.038  Volume: 321.375
  Hydrophobic surface: 369.466  Hydrophilic surface: 227.897
 
 Pharmacophoric Properties
  Hydrogen bond donors: 5  Hydrogen bond acceptors: 4  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:


MMs02403337
NCID-ZINC04773469