MMsINC Database Search


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MMsINC code: MMs02238487

Type: Ionized
Formula: C₁₄H₈NO₂-

SMILES:

O=C([O-])c1c2c(ncc1)c1c(cc2)cccc1

InChI:

InChI=1/C14H9NO2/c16-14(17)12-7-8-15-13-10-4-2-1-3-9(10)5-6-11(12)13/h1-8H,(H,16,17)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=62.5924 kcal/mol

Physical Properties
Molecular Weight: 222.223 g/mol	logS: -4.08115	SlogP: 1.7515	Reactive groups: 0

Topological Properties
Globularity: 0.00523768	Sterimol/B1: 2.44269	Sterimol/B2: 2.58264	Sterimol/B3: 4.37777
Sterimol/B4: 4.85231	Sterimol/L: 12.976

Surface and Volume Properties
Accessible surface: 404.206	Positive charged surface: 196.474	Negative charged surface: 193.001	Volume: 207.125
Hydrophobic surface: 307.752	Hydrophilic surface: 96.454

Pharmacophoric Properties
Hydrogen bond donors: 0	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:

MMs02238486
NCID-ZINC01581048