MMsINC Database Search


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MMsINC code: MMs00831910

Type: Neutral
Formula: C₁₇H₁₀FN₅

SMILES:

Fc1cc(-n2c3nc4c(nc3c(C#N)c2N)cccc4)ccc1

InChI:

InChI=1/C17H10FN5/c18-10-4-3-5-11(8-10)23-16(20)12(9-19)15-17(23)22-14-7-2-1-6-13(14)21-15/h1-8H,20H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=115.919 kcal/mol

Physical Properties
Molecular Weight: 303.3 g/mol	logS: -5.04832	SlogP: 3.16668	Reactive groups: 0

Topological Properties
Globularity: 0.0580106	Sterimol/B1: 3.28696	Sterimol/B2: 3.65407	Sterimol/B3: 3.66639
Sterimol/B4: 7.92991	Sterimol/L: 14.0902

Surface and Volume Properties
Accessible surface: 517.714	Positive charged surface: 268.27	Negative charged surface: 249.444	Volume: 270.75
Hydrophobic surface: 361.395	Hydrophilic surface: 156.319

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

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Ions/Tautomers related molecules: no related molecules available.