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NCID-ZINC05614655

 MMsINC code: MMs02480495
Type: Tautomer
Formula: C11H18N6
SMILES:   N(C(NC(N)=N)=N)(C)c1ccc(N(C)C)cc1
InChI:   InChI=1/C11H18N6/c1-16(2)8-4-6-9(7-5-8)17(3)11(14)15-10(12)13/h4-7H,1-3H3,(H5,12,13,14,15)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=44.8844 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 234.307 g/mol  logS: -1.98565  SlogP: 0.60664  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0931004  Sterimol/B1: 3.24144  Sterimol/B2: 3.42829  Sterimol/B3: 3.80439
  Sterimol/B4: 5.30354  Sterimol/L: 15.1935 
 
 Surface and Volume Properties
  Accessible surface: 481.176  Positive charged surface: 391.832  Negative charged surface: 89.3442  Volume: 237.75
  Hydrophobic surface: 315.627  Hydrophilic surface: 165.549
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  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:


MMs02480494
NCID-ZINC05614655