MMsINC Database Search


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MMsINC code: MMs02444374

Type: Ionized
Formula: C₁₆H₁₀NO₃-

SMILES:

O=C1c2c(NC(=C1C(=O)[O-])c1ccccc1)cccc2

InChI:

InChI=1/C16H11NO3/c18-15-11-8-4-5-9-12(11)17-14(13(15)16(19)20)10-6-2-1-3-7-10/h1-9H,(H,17,18)(H,19,20)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=58.5361 kcal/mol

Physical Properties
Molecular Weight: 264.26 g/mol	logS: -4.24024	SlogP: 1.456	Reactive groups: 1

Topological Properties
Globularity: 0.0786435	Sterimol/B1: 3.40991	Sterimol/B2: 3.41747	Sterimol/B3: 3.50221
Sterimol/B4: 5.88545	Sterimol/L: 14.2664

Surface and Volume Properties
Accessible surface: 463.623	Positive charged surface: 226.578	Negative charged surface: 237.045	Volume: 244.875
Hydrophobic surface: 337.955	Hydrophilic surface: 125.668

Pharmacophoric Properties
Hydrogen bond donors: 1	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:

MMs02444373
NCID-ZINC05125261