MMsINC Database Search


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MMsINC code: MMs02679802

Type: Neutral
Formula: C₁₇H₁₃FN₆O

SMILES:

Fc1ccc(cc1)C(=O)Cn1nc(nn1)-c1cc2[nH]c(nc2cc1)C

InChI:

InChI=1/C17H13FN6O/c1-10-19-14-7-4-12(8-15(14)20-10)17-21-23-24(22-17)9-16(25)11-2-5-13(18)6-3-11/h2-8H,9H2,1H3,(H,19,20)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=67.787 kcal/mol

Physical Properties
Molecular Weight: 336.33 g/mol	logS: -4.72135	SlogP: 2.81322	Reactive groups: 0

Topological Properties
Globularity: 0.0361919	Sterimol/B1: 3.30061	Sterimol/B2: 3.62767	Sterimol/B3: 3.66482
Sterimol/B4: 4.40956	Sterimol/L: 20.4422

Surface and Volume Properties
Accessible surface: 586.003	Positive charged surface: 305.931	Negative charged surface: 280.071	Volume: 297.75
Hydrophobic surface: 443.665	Hydrophilic surface: 142.338

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 6	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.