MMsINC Database Search


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MMsINC code: MMs00273904

Type: Neutral
Formula: C₁₆H₁₈FN₅O₃

SMILES:

Fc1ccc(cc1)Cn1c2c(nc1NCCCO)N(C)C(=O)NC2=O

InChI:

InChI=1/C16H18FN5O3/c1-21-13-12(14(24)20-16(21)25)22(15(19-13)18-7-2-8-23)9-10-3-5-11(17)6-4-10/h3-6,23H,2,7-9H2,1H3,(H,18,19)(H,20,24,25)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=-7.35515 kcal/mol

Physical Properties
Molecular Weight: 347.35 g/mol	logS: -3.25463	SlogP: 1.4308	Reactive groups: 0

Topological Properties
Globularity: 0.104967	Sterimol/B1: 2.35668	Sterimol/B2: 2.7042	Sterimol/B3: 4.82298
Sterimol/B4: 10.9967	Sterimol/L: 14.8049

Surface and Volume Properties
Accessible surface: 578.66	Positive charged surface: 395.522	Negative charged surface: 183.138	Volume: 307.75
Hydrophobic surface: 377.132	Hydrophilic surface: 201.528

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 4	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.