MMsINC Database Search


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MMsINC code: MMs02898046

Type: Neutral
Formula: C₁₉H₁₈FN₃O₂

SMILES:

Fc1ccc(cc1)C(=O)NCC(=O)N\N=C\C(=C\c1ccccc1)\C

InChI:

InChI=1/C19H18FN3O2/c1-14(11-15-5-3-2-4-6-15)12-22-23-18(24)13-21-19(25)16-7-9-17(20)10-8-16/h2-12H,13H2,1H3,(H,21,25)(H,23,24)/b14-11-,22-12+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=114.531 kcal/mol

Physical Properties
Molecular Weight: 339.37 g/mol	logS: -4.52847	SlogP: 2.761	Reactive groups: 0

Topological Properties
Globularity: 0.0103324	Sterimol/B1: 2.06154	Sterimol/B2: 2.77369	Sterimol/B3: 2.8994
Sterimol/B4: 8.24936	Sterimol/L: 20.3535

Surface and Volume Properties
Accessible surface: 623.378	Positive charged surface: 347.443	Negative charged surface: 275.935	Volume: 323.5
Hydrophobic surface: 506.651	Hydrophilic surface: 116.727

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.