MMsINC Database Search


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MMsINC code: MMs01661213

Type: Neutral
Formula: C₂₀H₁₆FN₅O

SMILES:

Fc1ccc(cc1)\C=C\C(=O)Nc1n(nc(c1)C)-c1[nH]c2c(n1)cccc2

InChI:

InChI=1/C20H16FN5O/c1-13-12-18(24-19(27)11-8-14-6-9-15(21)10-7-14)26(25-13)20-22-16-4-2-3-5-17(16)23-20/h2-12H,1H3,(H,22,23)(H,24,27)/b11-8+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=85.4738 kcal/mol

Physical Properties
Molecular Weight: 361.38 g/mol	logS: -5.95567	SlogP: 3.84802	Reactive groups: 0

Topological Properties
Globularity: 0.00203587	Sterimol/B1: 2.05934	Sterimol/B2: 2.10275	Sterimol/B3: 2.5121
Sterimol/B4: 11.9133	Sterimol/L: 17.5716

Surface and Volume Properties
Accessible surface: 636.303	Positive charged surface: 333.149	Negative charged surface: 303.154	Volume: 334.375
Hydrophobic surface: 552.951	Hydrophilic surface: 83.352

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 4	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.