MMsINC Database Search


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MMsINC code: MMs02752336

Type: Neutral
Formula: C₁₅H₁₇FN₄O

SMILES:

Fc1ccc(N2CCN(CC2)C(=O)c2n(ncc2)C)cc1

InChI:

InChI=1/C15H17FN4O/c1-18-14(6-7-17-18)15(21)20-10-8-19(9-11-20)13-4-2-12(16)3-5-13/h2-7H,8-11H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=150.668 kcal/mol

Physical Properties
Molecular Weight: 288.326 g/mol	logS: -2.07356	SlogP: 1.8808	Reactive groups: 0

Topological Properties
Globularity: 0.0535729	Sterimol/B1: 3.01885	Sterimol/B2: 3.50386	Sterimol/B3: 3.68093
Sterimol/B4: 5.64627	Sterimol/L: 16.164

Surface and Volume Properties
Accessible surface: 505.964	Positive charged surface: 346.395	Negative charged surface: 159.569	Volume: 268.375
Hydrophobic surface: 443.046	Hydrophilic surface: 62.918

Pharmacophoric Properties
Hydrogen bond donors: 0	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.