MMsINC Database Search


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MMsINC code: MMs00363308

Type: Tautomer
Formula: C₁₈H₁₈FN₃O₂

SMILES:

Fc1cc(NC(=O)\C=C(\NNC(=O)c2cc(ccc2)C)/C)ccc1

InChI:

InChI=1/C18H18FN3O2/c1-12-5-3-6-14(9-12)18(24)22-21-13(2)10-17(23)20-16-8-4-7-15(19)11-16/h3-11,21H,1-2H3,(H,20,23)(H,22,24)/b13-10+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=104.844 kcal/mol

Physical Properties
Molecular Weight: 327.359 g/mol	logS: -4.57236	SlogP: 2.91102	Reactive groups: 0

Topological Properties
Globularity: 0.00780186	Sterimol/B1: 2.60218	Sterimol/B2: 2.71284	Sterimol/B3: 4.21454
Sterimol/B4: 6.05426	Sterimol/L: 19.2552

Surface and Volume Properties
Accessible surface: 597.414	Positive charged surface: 316.017	Negative charged surface: 281.398	Volume: 307.375
Hydrophobic surface: 499.087	Hydrophilic surface: 98.327

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 0
Chiral centers: 0

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:

MMs00363307
ASINEX-ZINC04713783