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AURORAFEINCHEMIE-ZINC05353473

MMsINC code: MMs00474900

Type: Ionized
Formula: C₁₉H₁₇N₄O₃-

SMILES:

O=C([O-])C(NC(=O)N1CCn2c3c(nc12)cccc3)Cc1ccccc1

InChI:

InChI=1/C19H18N4O3/c24-17(25)15(12-13-6-2-1-3-7-13)21-19(26)23-11-10-22-16-9-5-4-8-14(16)20-18(22)23/h1-9,15H,10-12H2,(H,21,26)(H,24,25)/p-1/t15-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=54.5958 kcal/mol

MOE's Descriptors

Physical Properties
Molecular Weight: 349.37 g/mol	logS: -4.47215	SlogP: 1.19347	Reactive groups: 0

Topological Properties
Globularity: 0.136561	Sterimol/B1: 2.47957	Sterimol/B2: 2.69414	Sterimol/B3: 5.67108
Sterimol/B4: 7.79198	Sterimol/L: 15.8422

Surface and Volume Properties
Accessible surface: 582.724	Positive charged surface: 341.895	Negative charged surface: 240.828	Volume: 326
Hydrophobic surface: 453.761	Hydrophilic surface: 128.963

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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:

MMs00474899
AURORAFEINCHEMIE-ZINC05353473