MMsINC Database Search


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MMsINC code: MMs02626914

Type: Neutral
Formula: C₁₃H₁₃F₂N₃O

SMILES:

Fc1cccc(F)c1CC=1N=C(NC(=O)C=1)N(C)C

InChI:

InChI=1/C13H13F2N3O/c1-18(2)13-16-8(7-12(19)17-13)6-9-10(14)4-3-5-11(9)15/h3-5,7H,6H2,1-2H3,(H,16,17,19)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=2.77185 kcal/mol

Physical Properties
Molecular Weight: 265.263 g/mol	logS: -3.11996	SlogP: 1.43857	Reactive groups: 0

Topological Properties
Globularity: 0.117428	Sterimol/B1: 2.46332	Sterimol/B2: 3.40248	Sterimol/B3: 3.81226
Sterimol/B4: 7.38605	Sterimol/L: 12.7859

Surface and Volume Properties
Accessible surface: 459.4	Positive charged surface: 308.207	Negative charged surface: 151.193	Volume: 236.75
Hydrophobic surface: 381.785	Hydrophilic surface: 77.615

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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.