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CHEMBLOCK-ZINC04622642

 MMsINC code: MMs00563229
Type: Tautomer
Formula: C16H15N7
SMILES:   [nH]1c(C)c(C2n3c4c(nc3NC(=N2)N)cccc4)c(C)c1C#N
InChI:   InChI=1/C16H15N7/c1-8-11(7-17)19-9(2)13(8)14-21-15(18)22-16-20-10-5-3-4-6-12(10)23(14)16/h3-6,14,19H,1-2H3,(H3,18,20,21,22)/t14-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=21.507 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 305.345 g/mol  logS: -3.7628  SlogP: 2.23552  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.264789  Sterimol/B1: 2.26682  Sterimol/B2: 3.97808  Sterimol/B3: 6.31123
  Sterimol/B4: 7.85823  Sterimol/L: 12.8378 
 
 Surface and Volume Properties
  Accessible surface: 509.105  Positive charged surface: 301.023  Negative charged surface: 208.082  Volume: 284.625
  Hydrophobic surface: 267.458  Hydrophilic surface: 241.647
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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:


MMs00563228
CHEMBLOCK-ZINC04622642