MMsINC Database Search


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MMsINC code: MMs00414849

Type: Neutral
Formula: C₁₇H₁₉FN₄O

SMILES:

Fc1ccccc1NC(=O)C1CCN(CC1)c1nc(ccn1)C

InChI:

InChI=1/C17H19FN4O/c1-12-6-9-19-17(20-12)22-10-7-13(8-11-22)16(23)21-15-5-3-2-4-14(15)18/h2-6,9,13H,7-8,10-11H2,1H3,(H,21,23)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=80.2546 kcal/mol

Physical Properties
Molecular Weight: 314.364 g/mol	logS: -3.73055	SlogP: 2.77922	Reactive groups: 0

Topological Properties
Globularity: 0.0463792	Sterimol/B1: 2.18538	Sterimol/B2: 3.04885	Sterimol/B3: 4.52537
Sterimol/B4: 6.06296	Sterimol/L: 18.3251

Surface and Volume Properties
Accessible surface: 569.493	Positive charged surface: 392.818	Negative charged surface: 176.675	Volume: 298.875
Hydrophobic surface: 510.957	Hydrophilic surface: 58.536

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: no related molecules available.