MMsINC Database Search


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MMsINC code: MMs00004331

Type: Ionized
Formula: C₁₆H₁₀NO₂-

SMILES:

O=C([O-])c1cc(nc2c1cccc2)-c1ccccc1

InChI:

InChI=1/C16H11NO2/c18-16(19)13-10-15(11-6-2-1-3-7-11)17-14-9-5-4-8-12(13)14/h1-10H,(H,18,19)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=64.9442 kcal/mol

Physical Properties
Molecular Weight: 248.261 g/mol	logS: -4.59845	SlogP: 2.2653	Reactive groups: 0

Topological Properties
Globularity: 0.0186827	Sterimol/B1: 2.57398	Sterimol/B2: 2.89253	Sterimol/B3: 4.03456
Sterimol/B4: 5.98628	Sterimol/L: 14.2971

Surface and Volume Properties
Accessible surface: 460.863	Positive charged surface: 213.827	Negative charged surface: 236.661	Volume: 239
Hydrophobic surface: 362.358	Hydrophilic surface: 98.505

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:

MMs00004330
ACROSORGANICS-ZINC00125047