MMsINC Database Search


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MMsINC code: MMs02341497

Type: Ionized
Formula: C₁₂H₈NO₂-

SMILES:

O=C([O-])c1cccnc1-c1ccccc1

InChI:

InChI=1/C12H9NO2/c14-12(15)10-7-4-8-13-11(10)9-5-2-1-3-6-9/h1-8H,(H,14,15)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=47.5288 kcal/mol

Physical Properties
Molecular Weight: 198.201 g/mol	logS: -2.75177	SlogP: 1.1121	Reactive groups: 0

Topological Properties
Globularity: 0.0791176	Sterimol/B1: 2.72825	Sterimol/B2: 3.73276	Sterimol/B3: 4.00953
Sterimol/B4: 5.04338	Sterimol/L: 12.152

Surface and Volume Properties
Accessible surface: 389.56	Positive charged surface: 200.494	Negative charged surface: 187.209	Volume: 190
Hydrophobic surface: 301.757	Hydrophilic surface: 87.803

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

search links for this molecule:

Parent related molecule:

MMs02341496
NCID-ZINC01715701