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PUBCHEM-ZINC00189078

MMsINC code: MMs02637797

Type: Ionized
Formula: C₁₈H₁₆N₃O₃-

SMILES:

O=C(NC(CCc1[nH]c2c(n1)cccc2)C(=O)[O-])c1ccccc1

InChI:

InChI=1/C18H17N3O3/c22-17(12-6-2-1-3-7-12)21-15(18(23)24)10-11-16-19-13-8-4-5-9-14(13)20-16/h1-9,15H,10-11H2,(H,19,20)(H,21,22)(H,23,24)/p-1/t15-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=57.9906 kcal/mol

MOE's Descriptors

Physical Properties
Molecular Weight: 322.344 g/mol	logS: -4.06996	SlogP: 1.04397	Reactive groups: 0

Topological Properties
Globularity: 0.0878776	Sterimol/B1: 2.1742	Sterimol/B2: 3.98093	Sterimol/B3: 4.05161
Sterimol/B4: 8.43946	Sterimol/L: 17.1405

Surface and Volume Properties
Accessible surface: 580.639	Positive charged surface: 306.509	Negative charged surface: 274.13	Volume: 303.625
Hydrophobic surface: 424.398	Hydrophilic surface: 156.241

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

MMs02637796
PUBCHEM-ZINC00189078