MMsINC Database Search


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MMsINC code: MMs00480812

Type: Ionized
Formula: C₁₉H₁₁N₂O₂-

SMILES:

O=C([O-])c1c2ncc(nc2ccc1)-c1cc2c(cc1)cccc2

InChI:

InChI=1/C19H12N2O2/c22-19(23)15-6-3-7-16-18(15)20-11-17(21-16)14-9-8-12-4-1-2-5-13(12)10-14/h1-11H,(H,22,23)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=97.1776 kcal/mol

Physical Properties
Molecular Weight: 299.309 g/mol	logS: -5.18699	SlogP: 2.8135	Reactive groups: 0

Topological Properties
Globularity: 0.0130302	Sterimol/B1: 2.62659	Sterimol/B2: 3.22821	Sterimol/B3: 4.10031
Sterimol/B4: 4.7237	Sterimol/L: 16.5992

Surface and Volume Properties
Accessible surface: 527.044	Positive charged surface: 254.105	Negative charged surface: 257.255	Volume: 280.5
Hydrophobic surface: 407.988	Hydrophilic surface: 119.056

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:

MMs00480811
AURORAFEINCHEMIE-ZINC06744182