MMsINC Database Search


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MMsINC code: MMs02665866

Type: Neutral
Formula: C₁₃H₁₄FN₃O

SMILES:

Fc1cc(NC(=O)c2n(ncc2)CC)ccc1C

InChI:

InChI=1/C13H14FN3O/c1-3-17-12(6-7-15-17)13(18)16-10-5-4-9(2)11(14)8-10/h4-8H,3H2,1-2H3,(H,16,18)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=38.8651 kcal/mol

Physical Properties
Molecular Weight: 247.273 g/mol	logS: -2.6205	SlogP: 2.86922	Reactive groups: 0

Topological Properties
Globularity: 0.0282334	Sterimol/B1: 2.08676	Sterimol/B2: 2.53626	Sterimol/B3: 3.34333
Sterimol/B4: 6.60332	Sterimol/L: 13.8877

Surface and Volume Properties
Accessible surface: 467.779	Positive charged surface: 294.199	Negative charged surface: 173.58	Volume: 234.75
Hydrophobic surface: 396.496	Hydrophilic surface: 71.283

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.