MMsINC Database Search


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MMsINC code: MMs00914187

Type: Neutral
Formula: C₁₉H₁₈N₆O₃

SMILES:

o1c2c(nc1-c1ccc(Nc3nc(nc(OC)n3)NCCO)cc1)cccc2

InChI:

InChI=1/C19H18N6O3/c1-27-19-24-17(20-10-11-26)23-18(25-19)21-13-8-6-12(7-9-13)16-22-14-4-2-3-5-15(14)28-16/h2-9,26H,10-11H2,1H3,(H2,20,21,23,24,25)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=13.7498 kcal/mol

Physical Properties
Molecular Weight: 378.392 g/mol	logS: -6.83571	SlogP: 2.8362	Reactive groups: 0

Topological Properties
Globularity: 0.013545	Sterimol/B1: 2.27148	Sterimol/B2: 2.52845	Sterimol/B3: 3.67635
Sterimol/B4: 7.69497	Sterimol/L: 21.8138

Surface and Volume Properties
Accessible surface: 650.762	Positive charged surface: 456.905	Negative charged surface: 193.857	Volume: 346.125
Hydrophobic surface: 445.436	Hydrophilic surface: 205.326

Pharmacophoric Properties
Hydrogen bond donors: 3	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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Ions/Tautomers related molecules: no related molecules available.