MMsINC Database Search


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MMsINC code: MMs00083043

Type: Neutral
Formula: C₁₆H₁₇FN₄O

SMILES:

Fc1ccc(NC(=O)N2CCN(CC2)c2ncccc2)cc1

InChI:

InChI=1/C16H17FN4O/c17-13-4-6-14(7-5-13)19-16(22)21-11-9-20(10-12-21)15-3-1-2-8-18-15/h1-8H,9-12H2,(H,19,22)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=102.326 kcal/mol

Physical Properties
Molecular Weight: 300.337 g/mol	logS: -2.54089	SlogP: 2.5748	Reactive groups: 0

Topological Properties
Globularity: 0.0618661	Sterimol/B1: 2.52214	Sterimol/B2: 2.701	Sterimol/B3: 4.82558
Sterimol/B4: 4.96612	Sterimol/L: 17.5048

Surface and Volume Properties
Accessible surface: 538.888	Positive charged surface: 357.2	Negative charged surface: 181.688	Volume: 280.75
Hydrophobic surface: 482.356	Hydrophilic surface: 56.532

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.