MMsINC Database Search


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MMsINC code: MMs00853577

Type: Ionized
Formula: C₁₆H₁₄N₃O₂-

SMILES:

O=C([O-])c1ccc(NCc2nc3c(n2C)cccc3)cc1

InChI:

InChI=1/C16H15N3O2/c1-19-14-5-3-2-4-13(14)18-15(19)10-17-12-8-6-11(7-9-12)16(20)21/h2-9,17H,10H2,1H3,(H,20,21)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=53.5921 kcal/mol

Physical Properties
Molecular Weight: 280.307 g/mol	logS: -3.32462	SlogP: 2.1745	Reactive groups: 0

Topological Properties
Globularity: 0.0558656	Sterimol/B1: 2.23454	Sterimol/B2: 2.37404	Sterimol/B3: 4.58665
Sterimol/B4: 5.29923	Sterimol/L: 17.2228

Surface and Volume Properties
Accessible surface: 514.816	Positive charged surface: 283.816	Negative charged surface: 231	Volume: 270.25
Hydrophobic surface: 380.5	Hydrophilic surface: 134.316

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:

MMs00853576
CHEMDIV-ZINC00432235