MMsINC Database Search


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MMsINC code: MMs00838472

Type: Tautomer
Formula: C₁₈H₁₃FN₄

SMILES:

Fc1ccc(Nc2n3c(nc2-c2cccnc2)C=CC=C3)cc1

InChI:

InChI=1/C18H13FN4/c19-14-6-8-15(9-7-14)21-18-17(13-4-3-10-20-12-13)22-16-5-1-2-11-23(16)18/h1-12,21H

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=97.0927 kcal/mol

Physical Properties
Molecular Weight: 304.328 g/mol	logS: -3.97932	SlogP: 4.3253	Reactive groups: 0

Topological Properties
Globularity: 0.106455	Sterimol/B1: 2.4199	Sterimol/B2: 3.62737	Sterimol/B3: 3.75155
Sterimol/B4: 10.0002	Sterimol/L: 12.6438

Surface and Volume Properties
Accessible surface: 525.943	Positive charged surface: 298.007	Negative charged surface: 227.936	Volume: 285.75
Hydrophobic surface: 481.807	Hydrophilic surface: 44.136

Pharmacophoric Properties
Hydrogen bond donors: 1	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

search links for this molecule:

Parent related molecule:

MMs00838471
CHEMDIV-ZINC00201177