MMsINC Database Search


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MMsINC code: MMs02322367

Type: Ionized
Formula: C₁₉H₁₄N₃O₂-

SMILES:

O=C([O-])c1ccc(NCc2[nH]c3c(n2)cc2c(c3)cccc2)cc1

InChI:

InChI=1/C19H15N3O2/c23-19(24)12-5-7-15(8-6-12)20-11-18-21-16-9-13-3-1-2-4-14(13)10-17(16)22-18/h1-10,20H,11H2,(H,21,22)(H,23,24)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=63.3065 kcal/mol

Physical Properties
Molecular Weight: 316.34 g/mol	logS: -5.30849	SlogP: 2.9581	Reactive groups: 0

Topological Properties
Globularity: 0.02949	Sterimol/B1: 2.80636	Sterimol/B2: 2.80973	Sterimol/B3: 3.67695
Sterimol/B4: 5.28922	Sterimol/L: 19.5355

Surface and Volume Properties
Accessible surface: 569.123	Positive charged surface: 294.874	Negative charged surface: 263.979	Volume: 300.125
Hydrophobic surface: 413.234	Hydrophilic surface: 155.889

Pharmacophoric Properties
Hydrogen bond donors: 3	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:

MMs02322366
NCID-ZINC01689962