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MMsINC code: MMs00965364

Type: Ionized
Formula: C₂₀H₁₆N₃O₃-

SMILES:

O=C1N(N=Cc2c1n(c1c2cccc1)Cc1ccccc1C)CC(=O)[O-]

InChI:

InChI=1/C20H17N3O3/c1-13-6-2-3-7-14(13)11-22-17-9-5-4-8-15(17)16-10-21-23(12-18(24)25)20(26)19(16)22/h2-10H,11-12H2,1H3,(H,24,25)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=93.3913 kcal/mol

Physical Properties
Molecular Weight: 346.366 g/mol	logS: -4.6216	SlogP: 1.80402	Reactive groups: 0

Topological Properties
Globularity: 0.194502	Sterimol/B1: 2.39713	Sterimol/B2: 5.34728	Sterimol/B3: 5.90681
Sterimol/B4: 8.54731	Sterimol/L: 12.215

Surface and Volume Properties
Accessible surface: 573.091	Positive charged surface: 313.568	Negative charged surface: 255.087	Volume: 328.5
Hydrophobic surface: 421.626	Hydrophilic surface: 151.465

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

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Parent related molecule:

MMs00965363
CHEMDIV-ZINC04912496