MMsINC Database Search


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MMsINC code: MMs02610191

Type: Neutral
Formula: C₂₀H₁₇FN₄

SMILES:

Fc1ccc(cc1)-c1cnc(nc1)NCCc1c2c([nH]c1)cccc2

InChI:

InChI=1/C20H17FN4/c21-17-7-5-14(6-8-17)16-12-24-20(25-13-16)22-10-9-15-11-23-19-4-2-1-3-18(15)19/h1-8,11-13,23H,9-10H2,(H,22,24,25)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=53.3498 kcal/mol

Physical Properties
Molecular Weight: 332.382 g/mol	logS: -5.52657	SlogP: 4.41857	Reactive groups: 0

Topological Properties
Globularity: 0.0540998	Sterimol/B1: 2.45058	Sterimol/B2: 2.69366	Sterimol/B3: 5.71325
Sterimol/B4: 5.94269	Sterimol/L: 18.9082

Surface and Volume Properties
Accessible surface: 598.599	Positive charged surface: 355.277	Negative charged surface: 229.434	Volume: 319.75
Hydrophobic surface: 494.95	Hydrophilic surface: 103.649

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 2	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.