MMsINC Database Search


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MMsINC code: MMs02698630

Type: Neutral
Formula: C₁₈H₁₄FN₃O

SMILES:

Fc1ccc(NC(=O)c2cnc(nc2C)-c2ccccc2)cc1

InChI:

InChI=1/C18H14FN3O/c1-12-16(18(23)22-15-9-7-14(19)8-10-15)11-20-17(21-12)13-5-3-2-4-6-13/h2-11H,1H3,(H,22,23)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=87.6817 kcal/mol

Physical Properties
Molecular Weight: 307.328 g/mol	logS: -5.55176	SlogP: 3.84342	Reactive groups: 0

Topological Properties
Globularity: 0.00828755	Sterimol/B1: 2.13193	Sterimol/B2: 2.29752	Sterimol/B3: 2.89727
Sterimol/B4: 6.84443	Sterimol/L: 18.6871

Surface and Volume Properties
Accessible surface: 546.864	Positive charged surface: 310.875	Negative charged surface: 230.979	Volume: 288.25
Hydrophobic surface: 501.987	Hydrophilic surface: 44.877

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.