MMsINC Database Search


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MMsINC code: MMs01004948

Type: Neutral
Formula: C₁₁H₁₀FN₃O

SMILES:

Fc1ccccc1NC(=O)c1[nH]nc(c1)C

InChI:

InChI=1/C11H10FN3O/c1-7-6-10(15-14-7)11(16)13-9-5-3-2-4-8(9)12/h2-6H,1H3,(H,13,16)(H,14,15)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=45.0706 kcal/mol

Physical Properties
Molecular Weight: 219.219 g/mol	logS: -2.5522	SlogP: 2.10952	Reactive groups: 0

Topological Properties
Globularity: 0.015947	Sterimol/B1: 2.50781	Sterimol/B2: 2.67756	Sterimol/B3: 3.58891
Sterimol/B4: 4.2788	Sterimol/L: 14.68

Surface and Volume Properties
Accessible surface: 419.196	Positive charged surface: 229.713	Negative charged surface: 189.483	Volume: 198.25
Hydrophobic surface: 321.272	Hydrophilic surface: 97.924

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