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PUBCHEM-ZINC05687383

 MMsINC code: MMs03348623
Type: Neutral
Formula: C17H18N6
SMILES:   [nH]1c2cc(ccc2nc1CN)Cc1cc2[nH]c(nc2cc1)CN
InChI:   InChI=1/C17H18N6/c18-8-16-20-12-3-1-10(6-14(12)22-16)5-11-2-4-13-15(7-11)23-17(9-19)21-13/h1-4,6-7H,5,8-9,18-19H2,(H,20,22)(H,21,23)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=50.8967 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 306.373 g/mol  logS: -3.33414  SlogP: 2.48017  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.101282  Sterimol/B1: 3.01312  Sterimol/B2: 3.30091  Sterimol/B3: 6.30239
  Sterimol/B4: 6.43389  Sterimol/L: 16.7462 
 
 Surface and Volume Properties
  Accessible surface: 573.79  Positive charged surface: 407.679  Negative charged surface: 166.111  Volume: 295.875
  Hydrophobic surface: 329.409  Hydrophilic surface: 244.381
 
 Pharmacophoric Properties
  Hydrogen bond donors: 6  Hydrogen bond acceptors: 6  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


MMs03348624
PUBCHEM-ZINC05687383