MMsINC Database Search


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MMsINC code: MMs02640657

Type: Neutral
Formula: C₂₁H₁₅F₂N₃

SMILES:

Fc1cccc(F)c1Nc1nc(nc2c1cccc2)-c1ccc(cc1)C

InChI:

InChI=1/C21H15F2N3/c1-13-9-11-14(12-10-13)20-24-18-8-3-2-5-15(18)21(26-20)25-19-16(22)6-4-7-17(19)23/h2-12H,1H3,(H,24,25,26)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=91.9433 kcal/mol

Physical Properties
Molecular Weight: 347.368 g/mol	logS: -7.81554	SlogP: 5.62702	Reactive groups: 0

Topological Properties
Globularity: 0.0438626	Sterimol/B1: 3.12582	Sterimol/B2: 3.67127	Sterimol/B3: 5.97926
Sterimol/B4: 7.70509	Sterimol/L: 14.8176

Surface and Volume Properties
Accessible surface: 571.722	Positive charged surface: 295.619	Negative charged surface: 266.443	Volume: 322.625
Hydrophobic surface: 536.439	Hydrophilic surface: 35.283

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: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.