MMsINC Database Search


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MMsINC code: MMs03377565

Type: Ionized
Formula: C₁₅H₁₀NO₃-

SMILES:

O=C([O-])Cc1ccccc1-c1ccccc1N=C=O

InChI:

InChI=1/C15H11NO3/c17-10-16-14-8-4-3-7-13(14)12-6-2-1-5-11(12)9-15(18)19/h1-8H,9H2,(H,18,19)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=57.9866 kcal/mol

Physical Properties
Molecular Weight: 252.249 g/mol	logS: -4.03289	SlogP: 1.61327	Reactive groups: 1

Topological Properties
Globularity: 0.266889	Sterimol/B1: 2.71936	Sterimol/B2: 3.19058	Sterimol/B3: 5.62033
Sterimol/B4: 6.22557	Sterimol/L: 12.1109

Surface and Volume Properties
Accessible surface: 447.919	Positive charged surface: 224.346	Negative charged surface: 222.761	Volume: 239.25
Hydrophobic surface: 298.169	Hydrophilic surface: 149.75

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	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:

MMs03377564
PUBCHEM-ZINC05764136