MMsINC Database Search


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MMsINC code: MMs03767197

Type: Neutral
Formula: C₁₄H₁₈F₂N₄O

SMILES:

Fc1cc(F)ccc1C(O)(C(N(C)C)C)Cn1ncnc1

InChI:

InChI=1/C14H18F2N4O/c1-10(19(2)3)14(21,7-20-9-17-8-18-20)12-5-4-11(15)6-13(12)16/h4-6,8-10,21H,7H2,1-3H3/t10-,14-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=82.4362 kcal/mol

Physical Properties
Molecular Weight: 296.321 g/mol	logS: -2.25781	SlogP: 1.9721	Reactive groups: 0

Topological Properties
Globularity: 0.263838	Sterimol/B1: 2.71974	Sterimol/B2: 3.30688	Sterimol/B3: 4.75795
Sterimol/B4: 6.90618	Sterimol/L: 11.7141

Surface and Volume Properties
Accessible surface: 480.216	Positive charged surface: 340.575	Negative charged surface: 139.642	Volume: 268.875
Hydrophobic surface: 390.785	Hydrophilic surface: 89.431

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 4	Acid groups: 0	Basic groups: 0
Chiral centers: 2

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.