MMsINC Database Search


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MMsINC code: MMs01066753

Type: Neutral
Formula: C₁₂H₁₂FN₃O

SMILES:

Fc1cc(NC(=O)c2[nH]nc(c2)C)ccc1C

InChI:

InChI=1/C12H12FN3O/c1-7-3-4-9(6-10(7)13)14-12(17)11-5-8(2)15-16-11/h3-6H,1-2H3,(H,14,17)(H,15,16)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=42.1353 kcal/mol

Physical Properties
Molecular Weight: 233.246 g/mol	logS: -2.71267	SlogP: 2.41794	Reactive groups: 0

Topological Properties
Globularity: 0.0160437	Sterimol/B1: 2.29492	Sterimol/B2: 2.76711	Sterimol/B3: 3.43404
Sterimol/B4: 4.34374	Sterimol/L: 15.6001

Surface and Volume Properties
Accessible surface: 463.81	Positive charged surface: 261.376	Negative charged surface: 202.434	Volume: 214.25
Hydrophobic surface: 360.71	Hydrophilic surface: 103.1

Pharmacophoric Properties
Hydrogen bond donors: 3	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.