MMsINC Database Search


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MMsINC code: MMs01232001

Type: Ionized
Formula: C₁₉H₁₁N₂O₂-

SMILES:

O=C([O-])c1cc(nc2c1cccc2)-c1nc2c(cc1)cccc2

InChI:

InChI=1/C19H12N2O2/c22-19(23)14-11-18(21-16-8-4-2-6-13(14)16)17-10-9-12-5-1-3-7-15(12)20-17/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)=82.8269 kcal/mol

Physical Properties
Molecular Weight: 299.309 g/mol	logS: -5.15579	SlogP: 2.8135	Reactive groups: 0

Topological Properties
Globularity: 0.00214102	Sterimol/B1: 2.55985	Sterimol/B2: 2.5638	Sterimol/B3: 4.44727
Sterimol/B4: 5.60963	Sterimol/L: 16.5345

Surface and Volume Properties
Accessible surface: 523.495	Positive charged surface: 243.427	Negative charged surface: 268.996	Volume: 280.625
Hydrophobic surface: 404.506	Hydrophilic surface: 118.989

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:

MMs01232000
ENAMINE-ZINC00507368