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MMsINC code: MMs00860181

Type: Ionized
Formula: C₂₂H₁₆N₃O₂-

SMILES:

O=C([O-])c1cc(Nc2nc(nc3c2cccc3)-c2cc(ccc2)C)ccc1

InChI:

InChI=1/C22H17N3O2/c1-14-6-4-7-15(12-14)20-24-19-11-3-2-10-18(19)21(25-20)23-17-9-5-8-16(13-17)22(26)27/h2-13H,1H3,(H,26,27)(H,23,24,25)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=76.1833 kcal/mol

Physical Properties
Molecular Weight: 354.389 g/mol	logS: -7.45543	SlogP: 3.71232	Reactive groups: 0

Topological Properties
Globularity: 0.0302388	Sterimol/B1: 3.21165	Sterimol/B2: 3.4333	Sterimol/B3: 4.26818
Sterimol/B4: 8.90243	Sterimol/L: 16.7906

Surface and Volume Properties
Accessible surface: 616.892	Positive charged surface: 312.667	Negative charged surface: 293.903	Volume: 341.125
Hydrophobic surface: 489.49	Hydrophilic surface: 127.402

Pharmacophoric Properties
Hydrogen bond donors: 1	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:

MMs00860180
CHEMDIV-ZINC00952824