MMsINC Database Search


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MMsINC code: MMs00844043

Type: Tautomer
Formula: C₂₁H₁₇FN₄

SMILES:

Fc1ccccc1C1n2c3c(nc2NC(C1)c1cccnc1)cccc3

InChI:

InChI=1/C21H17FN4/c22-16-8-2-1-7-15(16)20-12-18(14-6-5-11-23-13-14)25-21-24-17-9-3-4-10-19(17)26(20)21/h1-11,13,18,20H,12H2,(H,24,25)/t18-,20-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=84.017 kcal/mol

Physical Properties
Molecular Weight: 344.393 g/mol	logS: -5.02004	SlogP: 4.9077	Reactive groups: 0

Topological Properties
Globularity: 0.252829	Sterimol/B1: 2.74276	Sterimol/B2: 3.12157	Sterimol/B3: 5.40986
Sterimol/B4: 8.59467	Sterimol/L: 13.0361

Surface and Volume Properties
Accessible surface: 549.115	Positive charged surface: 322.87	Negative charged surface: 226.245	Volume: 322.375
Hydrophobic surface: 474.372	Hydrophilic surface: 74.743

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 0
Chiral centers: 2

Drug- and Lead-like Properties
Lipinski's drug-like rule: 1	Violations of Lipinski's rule: 0	Oprea's lead like rule: 0

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Parent related molecule:

MMs00844042
CHEMDIV-ZINC00223063