MMsINC Database Search


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MMsINC code: MMs01271547

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-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=27.6885 kcal/mol

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

Topological Properties
Globularity: 0.0874809	Sterimol/B1: 2.68414	Sterimol/B2: 3.10254	Sterimol/B3: 4.58083
Sterimol/B4: 4.90362	Sterimol/L: 15.4807

Surface and Volume Properties
Accessible surface: 491.681	Positive charged surface: 312.883	Negative charged surface: 178.797	Volume: 246.75
Hydrophobic surface: 362.572	Hydrophilic surface: 129.109

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.