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MMsINC code: MMs01011387

Type: Ionized
Formula: C₂₁H₁₆N₃O₂-

SMILES:

O=C([O-])c1c2c(nc(c1)-c1cc(ccc1)C)n[nH]c2-c1ccc(cc1)C

InChI:

InChI=1/C21H17N3O2/c1-12-6-8-14(9-7-12)19-18-16(21(25)26)11-17(22-20(18)24-23-19)15-5-3-4-13(2)10-15/h3-11H,1-2H3,(H,25,26)(H,22,23,24)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=80.825 kcal/mol

Physical Properties
Molecular Weight: 342.378 g/mol	logS: -7.61457	SlogP: 3.27224	Reactive groups: 0

Topological Properties
Globularity: 0.04352	Sterimol/B1: 3.15113	Sterimol/B2: 4.08789	Sterimol/B3: 4.16535
Sterimol/B4: 5.07531	Sterimol/L: 18.5184

Surface and Volume Properties
Accessible surface: 600.358	Positive charged surface: 314.989	Negative charged surface: 276.97	Volume: 327.75
Hydrophobic surface: 444.483	Hydrophilic surface: 155.875

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 3	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

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Parent related molecule:

MMs01011386
CHEMDIV-ZINC06748970