MMsINC Database Search


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MMsINC code: MMs01078492

Type: Neutral
Formula: C₁₈H₁₀FN₃O

SMILES:

Fc1ccc(cc1)CN1c2c(cccc2)C(=C(C#N)C#N)C1=O

InChI:

InChI=1/C18H10FN3O/c19-14-7-5-12(6-8-14)11-22-16-4-2-1-3-15(16)17(18(22)23)13(9-20)10-21/h1-8H,11H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=56.9483 kcal/mol

Physical Properties
Molecular Weight: 303.296 g/mol	logS: -4.946	SlogP: 3.43967	Reactive groups: 0

Topological Properties
Globularity: 0.129057	Sterimol/B1: 3.04565	Sterimol/B2: 3.28367	Sterimol/B3: 4.27113
Sterimol/B4: 9.08786	Sterimol/L: 13.7867

Surface and Volume Properties
Accessible surface: 507.522	Positive charged surface: 237.093	Negative charged surface: 270.429	Volume: 278.5
Hydrophobic surface: 339.543	Hydrophilic surface: 167.979

Pharmacophoric Properties
Hydrogen bond donors: 0	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.