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CHEMBLOCK-ZINC01409311

 MMsINC code: MMs00518334
Type: Tautomer
Formula: C12H17N7
SMILES:   [nH]1cc(nc1)CCNC(Nc1nc(cc(n1)C)C)=N
InChI:   InChI=1/C12H17N7/c1-8-5-9(2)18-12(17-8)19-11(13)15-4-3-10-6-14-7-16-10/h5-7H,3-4H2,1-2H3,(H,14,16)(H3,13,15,17,18,19)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=-18.5481 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 259.317 g/mol  logS: -2.34684  SlogP: 0.99548  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0243657  Sterimol/B1: 2.29072  Sterimol/B2: 2.5419  Sterimol/B3: 3.13199
  Sterimol/B4: 8.05005  Sterimol/L: 16.1775 
 
 Surface and Volume Properties
  Accessible surface: 510.197  Positive charged surface: 376.792  Negative charged surface: 133.404  Volume: 252.5
  Hydrophobic surface: 328.024  Hydrophilic surface: 182.173
 
 Pharmacophoric Properties
  Hydrogen bond donors: 5  Hydrogen bond acceptors: 5  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:


MMs00518333
CHEMBLOCK-ZINC01409311