MMsINC Database Search


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MMsINC code: MMs03012154

Type: Neutral
Formula: C₁₂H₁₀FN₃O

SMILES:

Fc1ccccc1NC(=O)Nc1cccnc1

InChI:

InChI=1/C12H10FN3O/c13-10-5-1-2-6-11(10)16-12(17)15-9-4-3-7-14-8-9/h1-8H,(H2,15,16,17)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=62.9214 kcal/mol

Physical Properties
Molecular Weight: 231.23 g/mol	logS: -2.28889	SlogP: 2.8647	Reactive groups: 0

Topological Properties
Globularity: 0.0356365	Sterimol/B1: 2.13594	Sterimol/B2: 2.47537	Sterimol/B3: 3.41024
Sterimol/B4: 5.27113	Sterimol/L: 14.4106

Surface and Volume Properties
Accessible surface: 432.035	Positive charged surface: 271.077	Negative charged surface: 160.958	Volume: 208.25
Hydrophobic surface: 360.882	Hydrophilic surface: 71.153

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.