MMsINC Database Search


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MMsINC code: MMs00067787

Type: Neutral
Formula: C₂₁H₁₆FN₃O

SMILES:

Fc1ccc(cc1)C(=O)Nc1n2c(nc1-c1ccccc1)C=C(C=C2)C

InChI:

InChI=1/C21H16FN3O/c1-14-11-12-25-18(13-14)23-19(15-5-3-2-4-6-15)20(25)24-21(26)16-7-9-17(22)10-8-16/h2-13H,1H3,(H,24,26)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=112.002 kcal/mol

Physical Properties
Molecular Weight: 345.377 g/mol	logS: -5.91753	SlogP: 4.8291	Reactive groups: 0

Topological Properties
Globularity: 0.0567509	Sterimol/B1: 3.30981	Sterimol/B2: 3.58806	Sterimol/B3: 3.8118
Sterimol/B4: 8.97893	Sterimol/L: 15.7887

Surface and Volume Properties
Accessible surface: 594.755	Positive charged surface: 307.608	Negative charged surface: 287.147	Volume: 328.125
Hydrophobic surface: 555.516	Hydrophilic surface: 39.239

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.