MMsINC Database Search


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MMsINC code: MMs02146053

Type: Neutral
Formula: C₁₈H₁₃FN₄O₂

SMILES:

Fc1ccc(N2c3nc[nH]c3C(=O)N(Cc3ccccc3)C2=O)cc1

InChI:

InChI=1/C18H13FN4O2/c19-13-6-8-14(9-7-13)23-16-15(20-11-21-16)17(24)22(18(23)25)10-12-4-2-1-3-5-12/h1-9,11H,10H2,(H,20,21)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=47.116 kcal/mol

Physical Properties
Molecular Weight: 336.326 g/mol	logS: -4.68106	SlogP: 3.7293	Reactive groups: 0

Topological Properties
Globularity: 0.1351	Sterimol/B1: 2.47166	Sterimol/B2: 3.27182	Sterimol/B3: 5.04869
Sterimol/B4: 7.57143	Sterimol/L: 14.2792

Surface and Volume Properties
Accessible surface: 542.974	Positive charged surface: 317.561	Negative charged surface: 225.413	Volume: 299
Hydrophobic surface: 435.667	Hydrophilic surface: 107.307

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.