MMsINC Database Search


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MMsINC code: MMs02615100

Type: Neutral
Formula: C₁₇H₁₈F₂N₄O

SMILES:

Fc1cccc(F)c1C(=O)N1CCN(CC1)c1nc(cc(n1)C)C

InChI:

InChI=1/C17H18F2N4O/c1-11-10-12(2)21-17(20-11)23-8-6-22(7-9-23)16(24)15-13(18)4-3-5-14(15)19/h3-5,10H,6-9H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=89.8913 kcal/mol

Physical Properties
Molecular Weight: 332.354 g/mol	logS: -4.01695	SlogP: 2.33404	Reactive groups: 0

Topological Properties
Globularity: 0.0925395	Sterimol/B1: 2.88921	Sterimol/B2: 3.07864	Sterimol/B3: 4.97687
Sterimol/B4: 6.76201	Sterimol/L: 15.2032

Surface and Volume Properties
Accessible surface: 568.167	Positive charged surface: 359.288	Negative charged surface: 208.879	Volume: 302.25
Hydrophobic surface: 511.357	Hydrophilic surface: 56.81

Pharmacophoric Properties
Hydrogen bond donors: 0	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.