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MMsINC code: MMs00472408

Type: Ionized
Formula: C₁₈H₁₂N₃O₃-

SMILES:

o1c2c(ncnc2NC(C(=O)[O-])c2ccccc2)c2c1cccc2

InChI:

InChI=1/C18H13N3O3/c22-18(23)14(11-6-2-1-3-7-11)21-17-16-15(19-10-20-17)12-8-4-5-9-13(12)24-16/h1-10,14H,(H,22,23)(H,19,20,21)/p-1/t14-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=77.9371 kcal/mol

Physical Properties
Molecular Weight: 318.312 g/mol	logS: -5.68046	SlogP: 2.3746	Reactive groups: 0

Topological Properties
Globularity: 0.117656	Sterimol/B1: 2.6641	Sterimol/B2: 4.2625	Sterimol/B3: 5.68565
Sterimol/B4: 6.10254	Sterimol/L: 15.0689

Surface and Volume Properties
Accessible surface: 541.244	Positive charged surface: 299.593	Negative charged surface: 236.218	Volume: 290.125
Hydrophobic surface: 385.732	Hydrophilic surface: 155.512

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	Acid groups: 2	Basic groups: 0
Chiral centers: 1

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:

MMs00472407
AURORAFEINCHEMIE-ZINC05144261