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ASINEX-ZINC04169627

MMsINC code: MMs00314432

Type: Ionized
Formula: C₁₈H₁₇FN₅O-

SMILES:

Fc1ccc(cc1)CC(C(=O)Nc1ccc(cc1)CC)c1nnn[n-]1

InChI:

InChI=1/C18H18FN5O/c1-2-12-5-9-15(10-6-12)20-18(25)16(17-21-23-24-22-17)11-13-3-7-14(19)8-4-13/h3-10,16H,2,11H2,1H3,(H2,20,21,22,23,24,25)/p-1/t16-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=33.4087 kcal/mol

MOE's Descriptors

Physical Properties
Molecular Weight: 338.366 g/mol	logS: -4.21118	SlogP: 2.49524	Reactive groups: 0

Topological Properties
Globularity: 0.0468998	Sterimol/B1: 2.79561	Sterimol/B2: 4.00582	Sterimol/B3: 4.01646
Sterimol/B4: 5.19182	Sterimol/L: 19.1626

Surface and Volume Properties
Accessible surface: 592.81	Positive charged surface: 285.914	Negative charged surface: 306.896	Volume: 316
Hydrophobic surface: 444.457	Hydrophilic surface: 148.353

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 1	Acid groups: 4	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:

MMs00314431
ASINEX-ZINC04169627