MMsINC Database Search


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MMsINC code: MMs01271548

Type: Neutral
Formula: C₁₃H₁₄FN₃O₃

SMILES:

Fc1ccc(cc1)C1NC(=O)N(CC(=O)N(C)C)C1=O

InChI:

InChI=1/C13H14FN3O3/c1-16(2)10(18)7-17-12(19)11(15-13(17)20)8-3-5-9(14)6-4-8/h3-6,11H,7H2,1-2H3,(H,15,20)/t11-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=27.1878 kcal/mol

Physical Properties
Molecular Weight: 279.271 g/mol	logS: -2.16395	SlogP: 0.6023	Reactive groups: 0

Topological Properties
Globularity: 0.103758	Sterimol/B1: 2.17826	Sterimol/B2: 3.7953	Sterimol/B3: 3.96365
Sterimol/B4: 6.09417	Sterimol/L: 13.8875

Surface and Volume Properties
Accessible surface: 482.24	Positive charged surface: 315.741	Negative charged surface: 166.499	Volume: 244
Hydrophobic surface: 353.511	Hydrophilic surface: 128.729

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.