MMsINC Database Search


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MMsINC code: MMs02307969

Type: Ionized
Formula: C₁₇H₁₂NO₂-

SMILES:

O=C([O-])c1cc2c(cc1Nc1ccccc1)cccc2

InChI:

InChI=1/C17H13NO2/c19-17(20)15-10-12-6-4-5-7-13(12)11-16(15)18-14-8-2-1-3-9-14/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)=59.172 kcal/mol

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

Topological Properties
Globularity: 0.0222772	Sterimol/B1: 2.6981	Sterimol/B2: 2.75144	Sterimol/B3: 3.34508
Sterimol/B4: 7.35456	Sterimol/L: 14.5792

Surface and Volume Properties
Accessible surface: 478.403	Positive charged surface: 230.188	Negative charged surface: 238.242	Volume: 253.75
Hydrophobic surface: 396.699	Hydrophilic surface: 81.704

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:

MMs02307968
NCID-ZINC01671868