MMsINC Database Search


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MMsINC code: MMs03295411

Type: Ionized
Formula: C₁₇H₁₀NO₂-

SMILES:

O=C([O-])c1c2c(ccc1)ccc1c3c([nH]c12)cccc3

InChI:

InChI=1/C17H11NO2/c19-17(20)13-6-3-4-10-8-9-12-11-5-1-2-7-14(11)18-16(12)15(10)13/h1-9,18H,(H,19,20)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=50.775 kcal/mol

Physical Properties
Molecular Weight: 260.272 g/mol	logS: -5.62919	SlogP: 2.8378	Reactive groups: 0

Topological Properties
Globularity: 0.000742481	Sterimol/B1: 2.13755	Sterimol/B2: 2.16176	Sterimol/B3: 4.31274
Sterimol/B4: 5.90067	Sterimol/L: 13.8443

Surface and Volume Properties
Accessible surface: 448.835	Positive charged surface: 195.581	Negative charged surface: 232.155	Volume: 244.125
Hydrophobic surface: 372.986	Hydrophilic surface: 75.849

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

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Parent related molecule:

MMs03295410
PUBCHEM-ZINC05518065