MMsINC Database Search


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MMsINC code: MMs00247410

Type: Neutral
Formula: C₁₈H₁₆FN₃O₂

SMILES:

Fc1ccc(cc1)CN1C(=Nc2c(cc(NC(=O)C)cc2)C1=O)C

InChI:

InChI=1/C18H16FN3O2/c1-11-20-17-8-7-15(21-12(2)23)9-16(17)18(24)22(11)10-13-3-5-14(19)6-4-13/h3-9H,10H2,1-2H3,(H,21,23)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=64.8582 kcal/mol

Physical Properties
Molecular Weight: 325.343 g/mol	logS: -4.36515	SlogP: 3.7564	Reactive groups: 0

Topological Properties
Globularity: 0.0602859	Sterimol/B1: 2.42077	Sterimol/B2: 3.66829	Sterimol/B3: 3.78876
Sterimol/B4: 8.02654	Sterimol/L: 16.2553

Surface and Volume Properties
Accessible surface: 553.028	Positive charged surface: 309.862	Negative charged surface: 243.166	Volume: 300.5
Hydrophobic surface: 453.503	Hydrophilic surface: 99.525

Pharmacophoric Properties
Hydrogen bond donors: 1	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.