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IBS-ZINC02214972

 MMsINC code: MMs01805275
Type: Neutral
Formula: C19H27N7O
SMILES:   O1CCN(CC1)CCCN1CNC(=NC1)Nc1nc(c2c(n1)cccc2)C
InChI:   InChI=1/C19H27N7O/c1-15-16-5-2-3-6-17(16)23-19(22-15)24-18-20-13-26(14-21-18)8-4-7-25-9-11-27-12-10-25/h2-3,5-6H,4,7-14H2,1H3,(H2,20,21,22,23,24)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=24.0528 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 369.473 g/mol  logS: -3.0365  SlogP: 1.24862  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0423537  Sterimol/B1: 3.50332  Sterimol/B2: 4.19684  Sterimol/B3: 5.33429
  Sterimol/B4: 6.10059  Sterimol/L: 18.9683 
 
 Surface and Volume Properties
  Accessible surface: 665.818  Positive charged surface: 530.429  Negative charged surface: 130.078  Volume: 365.25
  Hydrophobic surface: 533.563  Hydrophilic surface: 132.255
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 6  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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Ions/Tautomers related molecules


MMs01805276
IBS-ZINC02214972