MMsINC Database Search


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MMsINC code: MMs03013564

Type: Neutral
Formula: C₁₃H₁₂FN₃O

SMILES:

Fc1ccccc1NC(=O)Nc1ncc(cc1)C

InChI:

InChI=1/C13H12FN3O/c1-9-6-7-12(15-8-9)17-13(18)16-11-5-3-2-4-10(11)14/h2-8H,1H3,(H2,15,16,17,18)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=45.3219 kcal/mol

Physical Properties
Molecular Weight: 245.257 g/mol	logS: -2.76062	SlogP: 3.17312	Reactive groups: 0

Topological Properties
Globularity: 0.0133403	Sterimol/B1: 2.3028	Sterimol/B2: 2.84359	Sterimol/B3: 3.09274
Sterimol/B4: 5.20525	Sterimol/L: 15.4495

Surface and Volume Properties
Accessible surface: 467.692	Positive charged surface: 285.869	Negative charged surface: 181.823	Volume: 225
Hydrophobic surface: 394.094	Hydrophilic surface: 73.598

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 2	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.