MMsINC Database Search


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MMsINC code: MMs02043348

Type: Neutral
Formula: C₁₇H₁₁FN₆O₂

SMILES:

Fc1ccc(N2c3nc(nc(c3NC2=O)C(=O)N)-c2cccnc2)cc1

InChI:

InChI=1/C17H11FN6O2/c18-10-3-5-11(6-4-10)24-16-13(22-17(24)26)12(14(19)25)21-15(23-16)9-2-1-7-20-8-9/h1-8H,(H2,19,25)(H,22,26)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=83.2257 kcal/mol

Physical Properties
Molecular Weight: 350.313 g/mol	logS: -4.66608	SlogP: 2.4602	Reactive groups: 0

Topological Properties
Globularity: 5.08227e-07	Sterimol/B1: 2.09744	Sterimol/B2: 2.10327	Sterimol/B3: 3.61522
Sterimol/B4: 8.72601	Sterimol/L: 14.7952

Surface and Volume Properties
Accessible surface: 538.03	Positive charged surface: 311.727	Negative charged surface: 220.767	Volume: 296.375
Hydrophobic surface: 331.108	Hydrophilic surface: 206.922

Pharmacophoric Properties
Hydrogen bond donors: 2	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.