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AURORAFEINCHEMIE-ZINC03070964

MMsINC code: MMs00455552

Type: Ionized
Formula: C₂₁H₁₈N₃O₃-

SMILES:

O=C(NC(Cc1c2c([nH]c1)cccc2)C(=O)[O-])Cc1c2c([nH]c1)cccc2

InChI:

InChI=1/C21H19N3O3/c25-20(10-14-12-23-18-8-4-2-6-16(14)18)24-19(21(26)27)9-13-11-22-17-7-3-1-5-15(13)17/h1-8,11-12,19,22-23H,9-10H2,(H,24,25)(H,26,27)/p-1/t19-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=63.4093 kcal/mol

MOE's Descriptors

Physical Properties
Molecular Weight: 360.393 g/mol	logS: -4.25794	SlogP: 1.66904	Reactive groups: 0

Topological Properties
Globularity: 0.132506	Sterimol/B1: 3.13307	Sterimol/B2: 3.19912	Sterimol/B3: 4.90907
Sterimol/B4: 9.27263	Sterimol/L: 15.248

Surface and Volume Properties
Accessible surface: 611.906	Positive charged surface: 332.193	Negative charged surface: 272.042	Volume: 343.625
Hydrophobic surface: 416.536	Hydrophilic surface: 195.37

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 1	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

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Parent related molecule:

MMs00455551
AURORAFEINCHEMIE-ZINC03070964