MMsINC Database Search


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MMsINC code: MMs01463934

Type: Neutral
Formula: C₁₈H₁₆FN₃O₂

SMILES:

Fc1ccccc1OCC(=O)N\N=C\c1c2c([nH]c1C)cccc2

InChI:

InChI=1/C18H16FN3O2/c1-12-14(13-6-2-4-8-16(13)21-12)10-20-22-18(23)11-24-17-9-5-3-7-15(17)19/h2-10,21H,11H2,1H3,(H,22,23)/b20-10+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=102.916 kcal/mol

Physical Properties
Molecular Weight: 325.343 g/mol	logS: -4.51324	SlogP: 3.14452	Reactive groups: 0

Topological Properties
Globularity: 0.00296899	Sterimol/B1: 2.36637	Sterimol/B2: 2.3758	Sterimol/B3: 2.51186
Sterimol/B4: 7.24838	Sterimol/L: 20.1109

Surface and Volume Properties
Accessible surface: 595.933	Positive charged surface: 338.547	Negative charged surface: 251.571	Volume: 305.25
Hydrophobic surface: 482.658	Hydrophilic surface: 113.275

Pharmacophoric Properties
Hydrogen bond donors: 2	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.