MMsINC Database Search


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MMsINC code: MMs01004939

Type: Neutral
Formula: C₁₁H₁₀FN₃O

SMILES:

Fc1ccc(NC(=O)c2[nH]nc(c2)C)cc1

InChI:

InChI=1/C11H10FN3O/c1-7-6-10(15-14-7)11(16)13-9-4-2-8(12)3-5-9/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)=40.024 kcal/mol

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

Topological Properties
Globularity: 0.0159867	Sterimol/B1: 2.50996	Sterimol/B2: 2.69397	Sterimol/B3: 3.55183
Sterimol/B4: 4.03663	Sterimol/L: 14.956

Surface and Volume Properties
Accessible surface: 422.053	Positive charged surface: 228.8	Negative charged surface: 193.254	Volume: 199
Hydrophobic surface: 321.432	Hydrophilic surface: 100.621

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.