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ASINEX-ZINC04169572

MMsINC code: MMs00314422

Type: Ionized
Formula: C₁₈H₁₇FN₅O-

SMILES:

Fc1ccc(NC(=O)C(Cc2ccc(cc2)CC)c2nnn[n-]2)cc1

InChI:

InChI=1/C18H18FN5O/c1-2-12-3-5-13(6-4-12)11-16(17-21-23-24-22-17)18(25)20-15-9-7-14(19)8-10-15/h3-10,16H,2,11H2,1H3,(H2,20,21,22,23,24,25)/p-1/t16-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=33.1769 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: 0.0513278	Sterimol/B1: 3.06354	Sterimol/B2: 3.3534	Sterimol/B3: 3.84193
Sterimol/B4: 6.30268	Sterimol/L: 19.286

Surface and Volume Properties
Accessible surface: 594.355	Positive charged surface: 286.862	Negative charged surface: 307.493	Volume: 317
Hydrophobic surface: 444.452	Hydrophilic surface: 149.903

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:

MMs00314421
ASINEX-ZINC04169572