MMsINC Database Search


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MMsINC code: MMs00105640

Type: Ionized
Formula: C₁₆H₁₄N₃O₂-

SMILES:

O=C([O-])CN1c2c(N(Cc3ccccc3)C1=N)cccc2

InChI:

InChI=1/C16H15N3O2/c17-16-18(10-12-6-2-1-3-7-12)13-8-4-5-9-14(13)19(16)11-15(20)21/h1-9,17H,10-11H2,(H,20,21)/p-1/b17-16+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=71.4811 kcal/mol

Physical Properties
Molecular Weight: 280.307 g/mol	logS: -3.61952	SlogP: 1.46427	Reactive groups: 0

Topological Properties
Globularity: 0.134316	Sterimol/B1: 2.75033	Sterimol/B2: 4.38956	Sterimol/B3: 4.94765
Sterimol/B4: 5.86895	Sterimol/L: 14.1142

Surface and Volume Properties
Accessible surface: 498.731	Positive charged surface: 265.384	Negative charged surface: 233.347	Volume: 268.75
Hydrophobic surface: 369.505	Hydrophilic surface: 129.226

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

search links for this molecule:

Parent related molecule:

MMs00105639
ASINEX-ZINC00274829