MMsINC Database Search


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MMsINC code: MMs00180305

Type: Tautomer
Formula: C₁₆H₁₅FN₄

SMILES:

Fc1ccc(cc1)-c1n(C)c(nc1)NCc1cccnc1

InChI:

InChI=1/C16H15FN4/c1-21-15(13-4-6-14(17)7-5-13)11-20-16(21)19-10-12-3-2-8-18-9-12/h2-9,11H,10H2,1H3,(H,19,20)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=52.2522 kcal/mol

Physical Properties
Molecular Weight: 282.322 g/mol	logS: -3.48123	SlogP: 3.8589	Reactive groups: 0

Topological Properties
Globularity: 0.0364205	Sterimol/B1: 2.43506	Sterimol/B2: 3.27999	Sterimol/B3: 3.86682
Sterimol/B4: 5.85384	Sterimol/L: 17.6106

Surface and Volume Properties
Accessible surface: 518.907	Positive charged surface: 351.566	Negative charged surface: 167.341	Volume: 271.625
Hydrophobic surface: 462.896	Hydrophilic surface: 56.011

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:

MMs00180304
ASINEX-ZINC00819100