MMsINC Database Search


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MMsINC code: MMs00132409

Type: Neutral
Formula: C₁₂H₁₀FN₃O

SMILES:

Fc1ccc(cc1)CNC(=O)c1nccnc1

InChI:

InChI=1/C12H10FN3O/c13-10-3-1-9(2-4-10)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)=58.7707 kcal/mol

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

Topological Properties
Globularity: 0.0825053	Sterimol/B1: 2.42194	Sterimol/B2: 3.93468	Sterimol/B3: 4.52413
Sterimol/B4: 4.8177	Sterimol/L: 14.302

Surface and Volume Properties
Accessible surface: 448.316	Positive charged surface: 295.189	Negative charged surface: 153.127	Volume: 211
Hydrophobic surface: 362.331	Hydrophilic surface: 85.985

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.