MMsINC Database Search


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MMsINC code: MMs00102607

Type: Ionized
Formula: C₁₅H₁₀NO₂-

SMILES:

O=C([O-])c1n(c2c(c1)cccc2)-c1ccccc1

InChI:

InChI=1/C15H11NO2/c17-15(18)14-10-11-6-4-5-9-13(11)16(14)12-7-2-1-3-8-12/h1-10H,(H,17,18)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=58.2303 kcal/mol

Physical Properties
Molecular Weight: 236.25 g/mol	logS: -3.77542	SlogP: 1.994	Reactive groups: 0

Topological Properties
Globularity: 0.0507429	Sterimol/B1: 2.72791	Sterimol/B2: 3.28532	Sterimol/B3: 3.49023
Sterimol/B4: 6.90943	Sterimol/L: 12.7189

Surface and Volume Properties
Accessible surface: 433.879	Positive charged surface: 193.774	Negative charged surface: 234.181	Volume: 226.875
Hydrophobic surface: 352.738	Hydrophilic surface: 81.141

Pharmacophoric Properties
Hydrogen bond donors: 0	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:

MMs00102606
ASINEX-ZINC00264464