MMsINC Database Search


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MMsINC code: MMs01695265

Type: Neutral
Formula: C₁₇H₁₉FN₄O

SMILES:

Fc1ccc(NC(=O)CN2CCN(CC2)c2ncccc2)cc1

InChI:

InChI=1/C17H19FN4O/c18-14-4-6-15(7-5-14)20-17(23)13-21-9-11-22(12-10-21)16-3-1-2-8-19-16/h1-8H,9-13H2,(H,20,23)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=143.465 kcal/mol

Physical Properties
Molecular Weight: 314.364 g/mol	logS: -2.70355	SlogP: 1.9814	Reactive groups: 0

Topological Properties
Globularity: 0.0502837	Sterimol/B1: 2.32375	Sterimol/B2: 2.57378	Sterimol/B3: 4.17903
Sterimol/B4: 6.20098	Sterimol/L: 17.9592

Surface and Volume Properties
Accessible surface: 566.924	Positive charged surface: 391.957	Negative charged surface: 174.966	Volume: 298.875
Hydrophobic surface: 508.003	Hydrophilic surface: 58.921

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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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Ions/Tautomers related molecules

MMs01695266
ENAMINE-ZINC06728759