MMsINC Database Search


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MMsINC code: MMs00095038

Type: Neutral
Formula: C₁₃H₁₀FN₃O

SMILES:

Fc1cc(ccc1)\C=N\NC(=O)c1cccnc1

InChI:

InChI=1/C13H10FN3O/c14-12-5-1-3-10(7-12)8-16-17-13(18)11-4-2-6-15-9-11/h1-9H,(H,17,18)/b16-8+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=71.897 kcal/mol

Physical Properties
Molecular Weight: 243.241 g/mol	logS: -2.57499	SlogP: 1.9846	Reactive groups: 0

Topological Properties
Globularity: 3.05575e-07	Sterimol/B1: 2.09853	Sterimol/B2: 2.10128	Sterimol/B3: 2.94231
Sterimol/B4: 5.10978	Sterimol/L: 16.3572

Surface and Volume Properties
Accessible surface: 462.719	Positive charged surface: 268.578	Negative charged surface: 194.14	Volume: 224.875
Hydrophobic surface: 374.49	Hydrophilic surface: 88.229

Pharmacophoric Properties
Hydrogen bond donors: 1	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.