MMsINC Database Search


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MMsINC code: MMs00544686

Type: Neutral
Formula: C₁₇H₁₇FN₆O₃

SMILES:

Fc1ccc(cc1)C1=NN(c2n(c3c(n2)N(C)C(=O)N(C)C3=O)C1)CCO

InChI:

InChI=1/C17H17FN6O3/c1-21-14-13(15(26)22(2)17(21)27)23-9-12(10-3-5-11(18)6-4-10)20-24(7-8-25)16(23)19-14/h3-6,25H,7-9H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=37.3172 kcal/mol

Physical Properties
Molecular Weight: 372.36 g/mol	logS: -3.52776	SlogP: 1.147	Reactive groups: 0

Topological Properties
Globularity: 0.0326653	Sterimol/B1: 3.00615	Sterimol/B2: 3.21231	Sterimol/B3: 5.00141
Sterimol/B4: 7.09248	Sterimol/L: 15.891

Surface and Volume Properties
Accessible surface: 594.746	Positive charged surface: 424.752	Negative charged surface: 169.994	Volume: 323.75
Hydrophobic surface: 435.004	Hydrophilic surface: 159.742

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 5	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.