MMsINC Database Search


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MMsINC code: MMs01999706

Type: Neutral
Formula: C₁₃H₁₂FN₃O₃

SMILES:

Fc1ccc(cc1)CNC(=O)CC=1NC(=O)NC(=O)C=1

InChI:

InChI=1/C13H12FN3O3/c14-9-3-1-8(2-4-9)7-15-11(18)5-10-6-12(19)17-13(20)16-10/h1-4,6H,5,7H2,(H,15,18)(H2,16,17,19,20)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=0.585368 kcal/mol

Physical Properties
Molecular Weight: 277.255 g/mol	logS: -2.82922	SlogP: 0.8217	Reactive groups: 0

Topological Properties
Globularity: 0.0393303	Sterimol/B1: 2.73485	Sterimol/B2: 2.80246	Sterimol/B3: 3.58693
Sterimol/B4: 5.19109	Sterimol/L: 16.2144

Surface and Volume Properties
Accessible surface: 497.833	Positive charged surface: 279.509	Negative charged surface: 218.325	Volume: 238.5
Hydrophobic surface: 291.606	Hydrophilic surface: 206.227

Pharmacophoric Properties
Hydrogen bond donors: 3	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.