MMsINC Database Search


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MMsINC code: MMs01229539

Type: Neutral
Formula: C₁₆H₁₂FN₃O₂

SMILES:

Fc1ccccc1NC(=O)CN1C=Nc2c(cccc2)C1=O

InChI:

InChI=1/C16H12FN3O2/c17-12-6-2-4-8-14(12)19-15(21)9-20-10-18-13-7-3-1-5-11(13)16(20)22/h1-8,10H,9H2,(H,19,21)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=66.0062 kcal/mol

Physical Properties
Molecular Weight: 297.289 g/mol	logS: -4.27315	SlogP: 2.58	Reactive groups: 0

Topological Properties
Globularity: 0.0944913	Sterimol/B1: 2.73777	Sterimol/B2: 3.3042	Sterimol/B3: 4.99895
Sterimol/B4: 5.32708	Sterimol/L: 15.993

Surface and Volume Properties
Accessible surface: 517.257	Positive charged surface: 291.308	Negative charged surface: 225.949	Volume: 266.25
Hydrophobic surface: 411.051	Hydrophilic surface: 106.206

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.