MMsINC Database Search


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MMsINC code: MMs00105644

Type: Ionized
Formula: C₁₇H₁₆N₃O₂-

SMILES:

O=C([O-])CN1c2c(N(Cc3ccc(cc3)C)C1=N)cccc2

InChI:

InChI=1/C17H17N3O2/c1-12-6-8-13(9-7-12)10-19-14-4-2-3-5-15(14)20(17(19)18)11-16(21)22/h2-9,18H,10-11H2,1H3,(H,21,22)/p-1/b18-17+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=73.7083 kcal/mol

Physical Properties
Molecular Weight: 294.334 g/mol	logS: -4.09344	SlogP: 1.77269	Reactive groups: 0

Topological Properties
Globularity: 0.131526	Sterimol/B1: 2.55617	Sterimol/B2: 4.52425	Sterimol/B3: 5.3631
Sterimol/B4: 5.73116	Sterimol/L: 15.2642

Surface and Volume Properties
Accessible surface: 530.415	Positive charged surface: 295.95	Negative charged surface: 234.465	Volume: 288.75
Hydrophobic surface: 399.909	Hydrophilic surface: 130.506

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 1	Acid groups: 2	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:

MMs00105643
ASINEX-ZINC00274838