MMsINC Database Search


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MMsINC code: MMs00571766

Type: Tautomer
Formula: C₁₇H₂₀FN₅

SMILES:

Fc1cnc(nc1N1CCN(CC1)C)N1CCc2c1cccc2

InChI:

InChI=1/C17H20FN5/c1-21-8-10-22(11-9-21)16-14(18)12-19-17(20-16)23-7-6-13-4-2-3-5-15(13)23/h2-5,12H,6-11H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=122.481 kcal/mol

Physical Properties
Molecular Weight: 313.38 g/mol	logS: -3.405	SlogP: 2.06167	Reactive groups: 0

Topological Properties
Globularity: 0.0316961	Sterimol/B1: 2.74651	Sterimol/B2: 3.39761	Sterimol/B3: 3.99224
Sterimol/B4: 7.91063	Sterimol/L: 14.6085

Surface and Volume Properties
Accessible surface: 536.555	Positive charged surface: 420.143	Negative charged surface: 116.412	Volume: 300.875
Hydrophobic surface: 491.943	Hydrophilic surface: 44.612

Pharmacophoric Properties
Hydrogen bond donors: 0	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

search links for this molecule:

Parent related molecule:

MMs00571765
CHEMBLOCK-ZINC04709050