MMsINC Database Search


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MMsINC code: MMs01020313

Type: Neutral
Formula: C₂₁H₁₇FN₄O

SMILES:

Fc1ccc(NC(=O)c2c3c(nc(c2)C)n(nc3C)-c2ccccc2)cc1

InChI:

InChI=1/C21H17FN4O/c1-13-12-18(21(27)24-16-10-8-15(22)9-11-16)19-14(2)25-26(20(19)23-13)17-6-4-3-5-7-17/h3-12H,1-2H3,(H,24,27)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=115.888 kcal/mol

Physical Properties
Molecular Weight: 360.392 g/mol	logS: -6.25614	SlogP: 4.42874	Reactive groups: 0

Topological Properties
Globularity: 0.0440793	Sterimol/B1: 2.04243	Sterimol/B2: 3.37628	Sterimol/B3: 3.72613
Sterimol/B4: 8.97415	Sterimol/L: 18.9516

Surface and Volume Properties
Accessible surface: 613.156	Positive charged surface: 339.478	Negative charged surface: 268.858	Volume: 335.625
Hydrophobic surface: 574.487	Hydrophilic surface: 38.669

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.