MMsINC Database Search


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MMsINC code: MMs03545831

Type: Ionized
Formula: C₁₅H₁₁N₂O₃-

SMILES:

O(CC(=O)[O-])c1c2c(n(nc2)-c2ccccc2)ccc1

InChI:

InChI=1/C15H12N2O3/c18-15(19)10-20-14-8-4-7-13-12(14)9-16-17(13)11-5-2-1-3-6-11/h1-9H,10H2,(H,18,19)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=83.4514 kcal/mol

Physical Properties
Molecular Weight: 267.264 g/mol	logS: -3.69214	SlogP: 1.1542	Reactive groups: 0

Topological Properties
Globularity: 0.0201553	Sterimol/B1: 2.73889	Sterimol/B2: 3.18176	Sterimol/B3: 4.15715
Sterimol/B4: 4.87213	Sterimol/L: 15.939

Surface and Volume Properties
Accessible surface: 484.886	Positive charged surface: 248.499	Negative charged surface: 231.111	Volume: 246.75
Hydrophobic surface: 370.099	Hydrophilic surface: 114.787

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

search links for this molecule:

Parent related molecule:

MMs03545830
PUBCHEM-ZINC06116846