MMsINC Database Search


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MMsINC code: MMs03430721

Type: Neutral
Formula: C₁₈H₁₆FN₃O

SMILES:

Fc1ccc(cc1)\C=C/C(=O)NCCc1[nH]c2c(n1)cccc2

InChI:

InChI=1/C18H16FN3O/c19-14-8-5-13(6-9-14)7-10-18(23)20-12-11-17-21-15-3-1-2-4-16(15)22-17/h1-10H,11-12H2,(H,20,23)(H,21,22)/b10-7-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=67.824 kcal/mol

Physical Properties
Molecular Weight: 309.344 g/mol	logS: -4.4127	SlogP: 3.07407	Reactive groups: 0

Topological Properties
Globularity: 0.0527216	Sterimol/B1: 3.18141	Sterimol/B2: 4.18276	Sterimol/B3: 4.21282
Sterimol/B4: 5.89887	Sterimol/L: 16.8901

Surface and Volume Properties
Accessible surface: 578.111	Positive charged surface: 343.636	Negative charged surface: 234.475	Volume: 293
Hydrophobic surface: 503.456	Hydrophilic surface: 74.655

Pharmacophoric Properties
Hydrogen bond donors: 3	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.