MMsINC Database Search


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MMsINC code: MMs03076496

Type: Neutral
Formula: C₁₇H₁₀FN₅

SMILES:

FC(n1ncnc1)(c1ccc(cc1)C#N)c1ccc(cc1)C#N

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=108.41 kcal/mol

Physical Properties
Molecular Weight: 303.3 g/mol	logS: -4.4947	SlogP: 3.05187	Reactive groups: 0

Topological Properties
Globularity: 0.158539	Sterimol/B1: 2.3556	Sterimol/B2: 3.06687	Sterimol/B3: 4.67881
Sterimol/B4: 7.69864	Sterimol/L: 15.054

Surface and Volume Properties
Accessible surface: 517.183	Positive charged surface: 282.766	Negative charged surface: 234.418	Volume: 277.75
Hydrophobic surface: 277.072	Hydrophilic surface: 240.111

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 4	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.