MMsINC Database Search


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MMsINC code: MMs03871115

Type: Neutral
Formula: C₁₉H₁₅FN₄

SMILES:

Fc1ccc(cc1)-c1nc2n(nc(c2c(c1)C)C)-c1ncccc1

InChI:

InChI=1/C19H15FN4/c1-12-11-16(14-6-8-15(20)9-7-14)22-19-18(12)13(2)23-24(19)17-5-3-4-10-21-17/h3-11H,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=115.875 kcal/mol

Physical Properties
Molecular Weight: 318.355 g/mol	logS: -5.89498	SlogP: 4.23844	Reactive groups: 0

Topological Properties
Globularity: 0.0159768	Sterimol/B1: 1.969	Sterimol/B2: 2.5293	Sterimol/B3: 2.63138
Sterimol/B4: 10.3881	Sterimol/L: 14.4965

Surface and Volume Properties
Accessible surface: 554.401	Positive charged surface: 307.317	Negative charged surface: 234.97	Volume: 302.625
Hydrophobic surface: 519.449	Hydrophilic surface: 34.952

Pharmacophoric Properties
Hydrogen bond donors: 0	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.