MMsINC Database Search


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MMsINC code: MMs00838400

Type: Neutral
Formula: C₁₇H₁₆FN₃O

SMILES:

Fc1ccc(cc1)C(=O)NCCc1nc2c(n1C)cccc2

InChI:

InChI=1/C17H16FN3O/c1-21-15-5-3-2-4-14(15)20-16(21)10-11-19-17(22)12-6-8-13(18)9-7-12/h2-9H,10-11H2,1H3,(H,19,22)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=51.1959 kcal/mol

Physical Properties
Molecular Weight: 297.333 g/mol	logS: -3.80089	SlogP: 3.04407	Reactive groups: 0

Topological Properties
Globularity: 0.0524924	Sterimol/B1: 2.1638	Sterimol/B2: 3.35128	Sterimol/B3: 3.96075
Sterimol/B4: 6.44579	Sterimol/L: 18.3721

Surface and Volume Properties
Accessible surface: 549.895	Positive charged surface: 325.047	Negative charged surface: 224.848	Volume: 284.125
Hydrophobic surface: 482.935	Hydrophilic surface: 66.96

Pharmacophoric Properties
Hydrogen bond donors: 1	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.