MMsINC Database Search


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MMsINC code: MMs01881874

Type: Neutral
Formula: C₁₇H₂₀FN₅O₃

SMILES:

Fc1cnc(nc1N1CCOCC1)N\N=C\c1ccc(OC)cc1OC

InChI:

InChI=1/C17H20FN5O3/c1-24-13-4-3-12(15(9-13)25-2)10-20-22-17-19-11-14(18)16(21-17)23-5-7-26-8-6-23/h3-4,9-11H,5-8H2,1-2H3,(H,19,21,22)/b20-10+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=156.398 kcal/mol

Physical Properties
Molecular Weight: 361.377 g/mol	logS: -3.4374	SlogP: 1.9155	Reactive groups: 0

Topological Properties
Globularity: 0.0125937	Sterimol/B1: 2.98107	Sterimol/B2: 3.05433	Sterimol/B3: 3.78554
Sterimol/B4: 5.53843	Sterimol/L: 19.9998

Surface and Volume Properties
Accessible surface: 619.354	Positive charged surface: 511.947	Negative charged surface: 107.407	Volume: 328.5
Hydrophobic surface: 508.062	Hydrophilic surface: 111.292

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 6	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.