MMsINC Database Search


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MMsINC code: MMs01743019

Type: Neutral
Formula: C₁₉H₁₅FN₄

SMILES:

Fc1cc2c3ncnc(N4CCc5c(C4)cccc5)c3[nH]c2cc1

InChI:

InChI=1/C19H15FN4/c20-14-5-6-16-15(9-14)17-18(23-16)19(22-11-21-17)24-8-7-12-3-1-2-4-13(12)10-24/h1-6,9,11,23H,7-8,10H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=93.6043 kcal/mol

Physical Properties
Molecular Weight: 318.355 g/mol	logS: -4.87854	SlogP: 4.07927	Reactive groups: 0

Topological Properties
Globularity: 0.0344024	Sterimol/B1: 3.1134	Sterimol/B2: 3.24094	Sterimol/B3: 3.36494
Sterimol/B4: 7.50852	Sterimol/L: 16.2872

Surface and Volume Properties
Accessible surface: 541.294	Positive charged surface: 324.044	Negative charged surface: 211.858	Volume: 294
Hydrophobic surface: 454.43	Hydrophilic surface: 86.864

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

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Ions/Tautomers related molecules: no related molecules available.