MMsINC Database Search


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MMsINC code: MMs00455345

Type: Neutral
Formula: C₁₃H₁₈FN₃O₂

SMILES:

Fc1ccc(cc1)CNC(=O)C(NC(=O)N)C(C)C

InChI:

InChI=1/C13H18FN3O2/c1-8(2)11(17-13(15)19)12(18)16-7-9-3-5-10(14)6-4-9/h3-6,8,11H,7H2,1-2H3,(H,16,18)(H3,15,17,19)/t11-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=13.6413 kcal/mol

Physical Properties
Molecular Weight: 267.304 g/mol	logS: -2.67652	SlogP: 1.4012	Reactive groups: 0

Topological Properties
Globularity: 0.0961542	Sterimol/B1: 2.44807	Sterimol/B2: 2.72008	Sterimol/B3: 4.81233
Sterimol/B4: 5.44616	Sterimol/L: 15.2755

Surface and Volume Properties
Accessible surface: 499.503	Positive charged surface: 307.537	Negative charged surface: 191.965	Volume: 253
Hydrophobic surface: 315.052	Hydrophilic surface: 184.451

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 2	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.