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NCID-ZINC01684793

 MMsINC code: MMs02318115
Type: Tautomer
Formula: C16H23N7
SMILES:   n1c2c(cccc2NCC\N=C(/N\C(=N/C(C)C)\N)\N)ccc1
InChI:   InChI=1/C16H23N7/c1-11(2)22-16(18)23-15(17)21-10-9-19-13-7-3-5-12-6-4-8-20-14(12)13/h3-8,11,19H,9-10H2,1-2H3,(H5,17,18,21,22,23)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=58.6543 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 313.409 g/mol  logS: -3.06814  SlogP: 1.2741  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0349171  Sterimol/B1: 2.73191  Sterimol/B2: 4.1838  Sterimol/B3: 4.68975
  Sterimol/B4: 5.27656  Sterimol/L: 19.3907 
 
 Surface and Volume Properties
  Accessible surface: 625.55  Positive charged surface: 450.643  Negative charged surface: 168.679  Volume: 316.25
  Hydrophobic surface: 418.025  Hydrophilic surface: 207.525
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 3  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:


MMs02318114
NCID-ZINC01684793