MMsINC Database Search


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MMsINC code: MMs00853219

Type: Neutral
Formula: C₁₇H₁₂FN₃O

SMILES:

Fc1cc(ccc1)C1NC(=O)c2[nH]nc(c12)-c1ccccc1

InChI:

InChI=1/C17H12FN3O/c18-12-8-4-7-11(9-12)14-13-15(10-5-2-1-3-6-10)20-21-16(13)17(22)19-14/h1-9,14H,(H,19,22)(H,20,21)/t14-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=70.0033 kcal/mol

Physical Properties
Molecular Weight: 293.301 g/mol	logS: -4.70043	SlogP: 3.1441	Reactive groups: 0

Topological Properties
Globularity: 0.223638	Sterimol/B1: 3.43987	Sterimol/B2: 4.02386	Sterimol/B3: 5.38008
Sterimol/B4: 5.89795	Sterimol/L: 12.1967

Surface and Volume Properties
Accessible surface: 488.21	Positive charged surface: 252.991	Negative charged surface: 235.219	Volume: 266
Hydrophobic surface: 343.395	Hydrophilic surface: 144.815

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.