MMsINC Database Search


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MMsINC code: MMs02799995

Type: Neutral
Formula: C₁₃H₁₂FN₃O

SMILES:

Fc1ccccc1CCNC(=O)c1nccnc1

InChI:

InChI=1/C13H12FN3O/c14-11-4-2-1-3-10(11)5-6-17-13(18)12-9-15-7-8-16-12/h1-4,7-9H,5-6H2,(H,17,18)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=66.4236 kcal/mol

Physical Properties
Molecular Weight: 245.257 g/mol	logS: -1.292	SlogP: 1.58817	Reactive groups: 0

Topological Properties
Globularity: 0.058615	Sterimol/B1: 2.37282	Sterimol/B2: 3.12148	Sterimol/B3: 4.19007
Sterimol/B4: 4.87254	Sterimol/L: 16.4241

Surface and Volume Properties
Accessible surface: 469.472	Positive charged surface: 312.594	Negative charged surface: 156.878	Volume: 226.625
Hydrophobic surface: 388.57	Hydrophilic surface: 80.902

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.