MMsINC Database Search


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MMsINC code: MMs00657642

Type: Neutral
Formula: C₁₄H₁₄FN₃O

SMILES:

Fc1ccc(NNC(=O)Nc2ccccc2C)cc1

InChI:

InChI=1/C14H14FN3O/c1-10-4-2-3-5-13(10)16-14(19)18-17-12-8-6-11(15)7-9-12/h2-9,17H,1H3,(H2,16,18,19)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=77.3289 kcal/mol

Physical Properties
Molecular Weight: 259.284 g/mol	logS: -3.40479	SlogP: 3.28272	Reactive groups: 0

Topological Properties
Globularity: 0.0134793	Sterimol/B1: 2.07781	Sterimol/B2: 2.10892	Sterimol/B3: 3.00618
Sterimol/B4: 6.24615	Sterimol/L: 16.4354

Surface and Volume Properties
Accessible surface: 489.082	Positive charged surface: 257.362	Negative charged surface: 231.719	Volume: 243.125
Hydrophobic surface: 422.376	Hydrophilic surface: 66.706

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 1	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.