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PUBCHEM-ZINC06860359

MMsINC code: MMs03879290

Type: Ionized
Formula: C₁₉H₁₈N₃O₃-

SMILES:

O=C([O-])C(NC(=O)Nc1cc(ccc1)C)Cc1c2c([nH]c1)cccc2

InChI:

InChI=1/C19H19N3O3/c1-12-5-4-6-14(9-12)21-19(25)22-17(18(23)24)10-13-11-20-16-8-3-2-7-15(13)16/h2-9,11,17,20H,10H2,1H3,(H,23,24)(H2,21,22,25)/p-1/t17-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=39.3998 kcal/mol

MOE's Descriptors

Physical Properties
Molecular Weight: 336.371 g/mol	logS: -4.27767	SlogP: 1.95899	Reactive groups: 0

Topological Properties
Globularity: 0.0961252	Sterimol/B1: 2.57556	Sterimol/B2: 2.88793	Sterimol/B3: 5.03065
Sterimol/B4: 9.15354	Sterimol/L: 14.6693

Surface and Volume Properties
Accessible surface: 587.542	Positive charged surface: 334.182	Negative charged surface: 250.491	Volume: 324.125
Hydrophobic surface: 424.594	Hydrophilic surface: 162.948

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:

MMs03879289
PUBCHEM-ZINC06860359