MMsINC Database Search


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MMsINC code: MMs00480593

Type: Ionized
Formula: C₁₄H₉N₂O₂-

SMILES:

O=C([O-])c1c2[nH]c(nc2ccc1)-c1ccccc1

InChI:

InChI=1/C14H10N2O2/c17-14(18)10-7-4-8-11-12(10)16-13(15-11)9-5-2-1-3-6-9/h1-8H,(H,15,16)(H,17,18)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=34.7245 kcal/mol

Physical Properties
Molecular Weight: 237.238 g/mol	logS: -4.72009	SlogP: 1.5934	Reactive groups: 0

Topological Properties
Globularity: 1.05188e-07	Sterimol/B1: 2.09827	Sterimol/B2: 2.09844	Sterimol/B3: 4.66675
Sterimol/B4: 4.69612	Sterimol/L: 13.8529

Surface and Volume Properties
Accessible surface: 436.454	Positive charged surface: 205.822	Negative charged surface: 230.631	Volume: 221.875
Hydrophobic surface: 332.13	Hydrophilic surface: 104.324

Pharmacophoric Properties
Hydrogen bond donors: 2	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:

MMs00480592
AURORAFEINCHEMIE-ZINC06740824