MMsINC Database Search


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MMsINC code: MMs00480810

Type: Ionized
Formula: C₁₉H₁₁N₂O₂-

SMILES:

O=C([O-])c1c2nc(cnc2ccc1)-c1cc2c(cc1)cccc2

InChI:

InChI=1/C19H12N2O2/c22-19(23)15-6-3-7-16-18(15)21-17(11-20-16)14-9-8-12-4-1-2-5-13(12)10-14/h1-11H,(H,22,23)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=96.7759 kcal/mol

Physical Properties
Molecular Weight: 299.309 g/mol	logS: -5.18699	SlogP: 2.8135	Reactive groups: 0

Topological Properties
Globularity: 0.0121856	Sterimol/B1: 2.64091	Sterimol/B2: 3.21182	Sterimol/B3: 4.50658
Sterimol/B4: 4.54363	Sterimol/L: 16.4811

Surface and Volume Properties
Accessible surface: 523.498	Positive charged surface: 247.45	Negative charged surface: 258.43	Volume: 280.5
Hydrophobic surface: 403.614	Hydrophilic surface: 119.884

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	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:

MMs00480809
AURORAFEINCHEMIE-ZINC06744173