MMsINC Database Search


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MMsINC code: MMs00654711

Type: Neutral
Formula: C₁₂H₁₀FN₃O

SMILES:

Fc1ccccc1CNC(=O)c1nccnc1

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=57.3037 kcal/mol

Physical Properties
Molecular Weight: 231.23 g/mol	logS: -1.23053	SlogP: 1.8121	Reactive groups: 0

Topological Properties
Globularity: 0.0825564	Sterimol/B1: 2.4196	Sterimol/B2: 3.98784	Sterimol/B3: 4.4037
Sterimol/B4: 5.05379	Sterimol/L: 14.0713

Surface and Volume Properties
Accessible surface: 442.664	Positive charged surface: 288.223	Negative charged surface: 154.442	Volume: 211
Hydrophobic surface: 358.591	Hydrophilic surface: 84.073

Pharmacophoric Properties
Hydrogen bond donors: 1	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.