MMsINC Database Search


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MMsINC code: MMs02795911

Type: Neutral
Formula: C₁₅H₁₀FN₃O₂

SMILES:

Fc1ccc(Nc2ncnc3c2c(ccc3)C(O)=O)cc1

InChI:

InChI=1/C15H10FN3O2/c16-9-4-6-10(7-5-9)19-14-13-11(15(20)21)2-1-3-12(13)17-8-18-14/h1-8H,(H,20,21)(H,17,18,19)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=77.7987 kcal/mol

Physical Properties
Molecular Weight: 283.262 g/mol	logS: -4.33038	SlogP: 3.2107	Reactive groups: 0

Topological Properties
Globularity: 0.0339755	Sterimol/B1: 2.74794	Sterimol/B2: 3.14172	Sterimol/B3: 4.81279
Sterimol/B4: 5.28351	Sterimol/L: 14.5124

Surface and Volume Properties
Accessible surface: 471.891	Positive charged surface: 245.61	Negative charged surface: 220.035	Volume: 243.625
Hydrophobic surface: 331.216	Hydrophilic surface: 140.675

Pharmacophoric Properties
Hydrogen bond donors: 3	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

MMs02795912
PUBCHEM-ZINC01293018