MMsINC Database Search


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MMsINC code: MMs00892558

Type: Neutral
Formula: C₂₁H₁₆F₂N₄O

SMILES:

Fc1cc(F)ccc1-n1c2c(nc1C)cc(cc2)C(=O)NCc1cccnc1

InChI:

InChI=1/C21H16F2N4O/c1-13-26-18-9-15(21(28)25-12-14-3-2-8-24-11-14)4-6-20(18)27(13)19-7-5-16(22)10-17(19)23/h2-11H,12H2,1H3,(H,25,28)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=83.0048 kcal/mol

Physical Properties
Molecular Weight: 378.382 g/mol	logS: -4.76059	SlogP: 4.20352	Reactive groups: 0

Topological Properties
Globularity: 0.0500825	Sterimol/B1: 2.67151	Sterimol/B2: 3.4977	Sterimol/B3: 3.9887
Sterimol/B4: 7.75472	Sterimol/L: 16.9417

Surface and Volume Properties
Accessible surface: 638.189	Positive charged surface: 362.439	Negative charged surface: 275.75	Volume: 342
Hydrophobic surface: 549.985	Hydrophilic surface: 88.204

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.