MMsINC Database Search


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MMsINC code: MMs03377545

Type: Ionized
Formula: C₁₅H₁₀NO₃-

SMILES:

O=C([O-])Cc1ccccc1-c1cc(N=C=O)ccc1

InChI:

InChI=1/C15H11NO3/c17-10-16-13-6-3-5-11(8-13)14-7-2-1-4-12(14)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)=52.5552 kcal/mol

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

Topological Properties
Globularity: 0.154769	Sterimol/B1: 3.00821	Sterimol/B2: 3.39236	Sterimol/B3: 4.33253
Sterimol/B4: 6.26849	Sterimol/L: 13.8357

Surface and Volume Properties
Accessible surface: 464.584	Positive charged surface: 235.52	Negative charged surface: 227.979	Volume: 239.75
Hydrophobic surface: 293.242	Hydrophilic surface: 171.342

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:

MMs03377544
PUBCHEM-ZINC05764126