MMsINC Database Search


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MMsINC code: MMs03283854

Type: Neutral
Formula: C₂₃H₁₅FN₄O

SMILES:

Fc1ccc(cc1)-c1oc(cc1)\C=C\1/c2c(nc(N)c(C#N)c2C)C(C#N)=C/1C

InChI:

InChI=1/C23H15FN4O/c1-12-17(9-16-7-8-20(29-16)14-3-5-15(24)6-4-14)21-13(2)19(11-26)23(27)28-22(21)18(12)10-25/h3-9H,1-2H3,(H2,27,28)/b17-9+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=118.571 kcal/mol

Physical Properties
Molecular Weight: 382.398 g/mol	logS: -7.18083	SlogP: 5.09429	Reactive groups: 0

Topological Properties
Globularity: 0.0771357	Sterimol/B1: 2.24197	Sterimol/B2: 3.28395	Sterimol/B3: 4.54565
Sterimol/B4: 8.60727	Sterimol/L: 17.7487

Surface and Volume Properties
Accessible surface: 626.261	Positive charged surface: 320.996	Negative charged surface: 305.264	Volume: 355.375
Hydrophobic surface: 398.187	Hydrophilic surface: 228.074

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: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.