MMsINC Database Search


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MMsINC code: MMs02207780

Type: Ionized
Formula: C₁₇H₁₂NO₂-

SMILES:

O=C([O-])c1ccccc1Nc1cc2c(cc1)cccc2

InChI:

InChI=1/C17H13NO2/c19-17(20)15-7-3-4-8-16(15)18-14-10-9-12-5-1-2-6-13(12)11-14/h1-11,18H,(H,19,20)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=58.9711 kcal/mol

Physical Properties
Molecular Weight: 262.288 g/mol	logS: -5.11293	SlogP: 2.9469	Reactive groups: 0

Topological Properties
Globularity: 0.0218062	Sterimol/B1: 2.67894	Sterimol/B2: 2.80634	Sterimol/B3: 3.98504
Sterimol/B4: 5.10574	Sterimol/L: 15.249

Surface and Volume Properties
Accessible surface: 484.878	Positive charged surface: 231.915	Negative charged surface: 242.732	Volume: 254.25
Hydrophobic surface: 404.266	Hydrophilic surface: 80.612

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 0	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:

MMs02207779
NANOSIN-ZINC04522371