MMsINC Database Search


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MMsINC code: MMs01804772

Type: Tautomer
Formula: C₂₀H₁₄FN₅

SMILES:

Fc1ccc(cc1)-c1c2c(nc(N)c1C#N)n(nc2C)-c1ccccc1

InChI:

InChI=1/C20H14FN5/c1-12-17-18(13-7-9-14(21)10-8-13)16(11-22)19(23)24-20(17)26(25-12)15-5-3-2-4-6-15/h2-10H,1H3,(H2,23,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=103.151 kcal/mol

Physical Properties
Molecular Weight: 343.365 g/mol	logS: -6.78221	SlogP: 3.9889	Reactive groups: 0

Topological Properties
Globularity: 0.0544704	Sterimol/B1: 2.40071	Sterimol/B2: 3.42051	Sterimol/B3: 3.49113
Sterimol/B4: 8.4319	Sterimol/L: 16.7145

Surface and Volume Properties
Accessible surface: 564.104	Positive charged surface: 302.279	Negative charged surface: 256.259	Volume: 317.75
Hydrophobic surface: 426.982	Hydrophilic surface: 137.122

Pharmacophoric Properties
Hydrogen bond donors: 1	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:

MMs01804771
IBS-ZINC02213457