MMsINC Database Search


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MMsINC code: MMs00274305

Type: Ionized
Formula: C₁₆H₁₁N₂O₂-

SMILES:

O=C([O-])c1cc(nc2c1cccc2C)-c1cccnc1

InChI:

InChI=1/C16H12N2O2/c1-10-4-2-6-12-13(16(19)20)8-14(18-15(10)12)11-5-3-7-17-9-11/h2-9H,1H3,(H,19,20)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=68.2729 kcal/mol

Physical Properties
Molecular Weight: 263.276 g/mol	logS: -3.50078	SlogP: 1.96872	Reactive groups: 0

Topological Properties
Globularity: 0.0234996	Sterimol/B1: 2.28845	Sterimol/B2: 2.45594	Sterimol/B3: 3.02076
Sterimol/B4: 9.02396	Sterimol/L: 14.2565

Surface and Volume Properties
Accessible surface: 475.187	Positive charged surface: 256.3	Negative charged surface: 208.509	Volume: 250.875
Hydrophobic surface: 359.96	Hydrophilic surface: 115.227

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:

MMs00274304
ASINEX-ZINC02521461