MMsINC Database Search


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MMsINC code: MMs00837634

Type: Ionized
Formula: C₁₆H₁₁N₂O₂-

SMILES:

O=C([O-])c1cc(nc2c1cccc2)-c1cc(N)ccc1

InChI:

InChI=1/C16H12N2O2/c17-11-5-3-4-10(8-11)15-9-13(16(19)20)12-6-1-2-7-14(12)18-15/h1-9H,17H2,(H,19,20)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=68.7889 kcal/mol

Physical Properties
Molecular Weight: 263.276 g/mol	logS: -4.31933	SlogP: 1.8475	Reactive groups: 0

Topological Properties
Globularity: 0.0177775	Sterimol/B1: 2.45482	Sterimol/B2: 3.19679	Sterimol/B3: 3.56724
Sterimol/B4: 6.86848	Sterimol/L: 14.1774

Surface and Volume Properties
Accessible surface: 486.267	Positive charged surface: 241.839	Negative charged surface: 233.719	Volume: 249.125
Hydrophobic surface: 321.49	Hydrophilic surface: 164.777

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:

MMs00837633
CHEMDIV-ZINC00193369