MMsINC Database Search


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MMsINC code: MMs00551934

Type: Neutral
Formula: C₁₈H₁₅FN₄O₃

SMILES:

Fc1cc(ccc1)C(=O)NCC(=O)N\N=C/1\c2c(N(C)C\1=O)cccc2

InChI:

InChI=1/C18H15FN4O3/c1-23-14-8-3-2-7-13(14)16(18(23)26)22-21-15(24)10-20-17(25)11-5-4-6-12(19)9-11/h2-9H,10H2,1H3,(H,20,25)(H,21,24)/b22-16+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=124.287 kcal/mol

Physical Properties
Molecular Weight: 354.341 g/mol	logS: -4.54944	SlogP: 1.0524	Reactive groups: 0

Topological Properties
Globularity: 0.00406743	Sterimol/B1: 2.50825	Sterimol/B2: 2.62046	Sterimol/B3: 3.05051
Sterimol/B4: 7.05508	Sterimol/L: 19.1655

Surface and Volume Properties
Accessible surface: 605.27	Positive charged surface: 333.081	Negative charged surface: 272.189	Volume: 315.625
Hydrophobic surface: 446.143	Hydrophilic surface: 159.127

Pharmacophoric Properties
Hydrogen bond donors: 2	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.