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PUBCHEM-ZINC01552535

 MMsINC code: MMs02814292
Type: Neutral
Formula: C17H22N6
SMILES:   N(CCCNc1ccc(cc1)C(N)=N)c1ccc(cc1)C(N)=N
InChI:   InChI=1/C17H22N6/c18-16(19)12-2-6-14(7-3-12)22-10-1-11-23-15-8-4-13(5-9-15)17(20)21/h2-9,22-23H,1,10-11H2,(H3,18,19)(H3,20,21)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=68.8737 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 310.405 g/mol  logS: -3.87967  SlogP: 2.16884  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00358802  Sterimol/B1: 2.37447  Sterimol/B2: 2.37602  Sterimol/B3: 3.13347
  Sterimol/B4: 5.32671  Sterimol/L: 21.0564 
 
 Surface and Volume Properties
  Accessible surface: 598.344  Positive charged surface: 386.455  Negative charged surface: 211.889  Volume: 314.875
  Hydrophobic surface: 332.902  Hydrophilic surface: 265.442
 
 Pharmacophoric Properties
  Hydrogen bond donors: 6  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: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules


MMs02814293
PUBCHEM-ZINC01552535