MMsINC Database Search


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MMsINC code: MMs01222122

Type: Neutral
Formula: C₁₂H₁₀FN₃O

SMILES:

Fc1ccccc1C(=O)N\N=C\c1[nH]ccc1

InChI:

InChI=1/C12H10FN3O/c13-11-6-2-1-5-10(11)12(17)16-15-8-9-4-3-7-14-9/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)=57.4264 kcal/mol

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

Topological Properties
Globularity: 3.23707e-07	Sterimol/B1: 2.097	Sterimol/B2: 2.10116	Sterimol/B3: 2.53293
Sterimol/B4: 5.50787	Sterimol/L: 16.0109

Surface and Volume Properties
Accessible surface: 454.498	Positive charged surface: 238.044	Negative charged surface: 216.454	Volume: 211.5
Hydrophobic surface: 324.058	Hydrophilic surface: 130.44

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.