MMsINC Database Search


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MMsINC code: MMs01060928

Type: Neutral
Formula: C₂₂H₁₆F₂N₄O₂

SMILES:

Fc1cc(NC(=O)c2cc3c(nc2C)C=CN(Cc2cccnc2)C3=O)ccc1F

InChI:

InChI=1/C22H16F2N4O2/c1-13-16(21(29)27-15-4-5-18(23)19(24)9-15)10-17-20(26-13)6-8-28(22(17)30)12-14-3-2-7-25-11-14/h2-11H,12H2,1H3,(H,27,29)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=106.765 kcal/mol

Physical Properties
Molecular Weight: 406.392 g/mol	logS: -4.09787	SlogP: 4.20862	Reactive groups: 0

Topological Properties
Globularity: 0.0571765	Sterimol/B1: 2.50663	Sterimol/B2: 3.61427	Sterimol/B3: 4.30445
Sterimol/B4: 8.64792	Sterimol/L: 18.3268

Surface and Volume Properties
Accessible surface: 638.272	Positive charged surface: 370.172	Negative charged surface: 268.1	Volume: 357
Hydrophobic surface: 545.754	Hydrophilic surface: 92.518

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 4	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.