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IBS-ZINC06759139

 MMsINC code: MMs01969291
Type: Tautomer
Formula: C18H26N6
SMILES:   n12nc3nc(cc(c3c1N=C(C=C2NCCN(CC)CC)C)C)C
InChI:   InChI=1/C18H26N6/c1-6-23(7-2)9-8-19-15-11-14(5)21-18-16-12(3)10-13(4)20-17(16)22-24(15)18/h10-11,19H,6-9H2,1-5H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=114.185 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 326.448 g/mol  logS: -4.19752  SlogP: 2.88394  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0348037  Sterimol/B1: 2.2275  Sterimol/B2: 3.40896  Sterimol/B3: 5.13526
  Sterimol/B4: 8.23485  Sterimol/L: 17.4557 
 
 Surface and Volume Properties
  Accessible surface: 637.422  Positive charged surface: 441.475  Negative charged surface: 190.176  Volume: 341
  Hydrophobic surface: 519.421  Hydrophilic surface: 118.001
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  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:


MMs01969290
IBS-ZINC06759139