MMsINC Database Search


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MMsINC code: MMs00603469

Type: Neutral
Formula: C₁₂H₁₀FN₃O

SMILES:

Fc1cc(ccc1)C(=O)N\N=C\c1[nH]ccc1

InChI:

InChI=1/C12H10FN3O/c13-10-4-1-3-9(7-10)12(17)16-15-8-11-5-2-6-14-11/h1-8,14H,(H,16,17)/b15-8+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=53.8164 kcal/mol

Physical Properties
Molecular Weight: 231.23 g/mol	logS: -2.42927	SlogP: 1.9177	Reactive groups: 0

Topological Properties
Globularity: 3.72844e-07	Sterimol/B1: 2.09759	Sterimol/B2: 2.09884	Sterimol/B3: 2.91604
Sterimol/B4: 5.11511	Sterimol/L: 16.0141

Surface and Volume Properties
Accessible surface: 455.982	Positive charged surface: 230.597	Negative charged surface: 225.385	Volume: 215.875
Hydrophobic surface: 321.489	Hydrophilic surface: 134.493

Pharmacophoric Properties
Hydrogen bond donors: 2	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.