MMsINC Database Search


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MMsINC code: MMs01172553

Type: Neutral
Formula: C₁₃H₁₂FN₃O₂

SMILES:

Fc1ccccc1C1NC(Cc2nc[nH]c12)C(O)=O

InChI:

InChI=1/C13H12FN3O2/c14-8-4-2-1-3-7(8)11-12-9(15-6-16-12)5-10(17-11)13(18)19/h1-4,6,10-11,17H,5H2,(H,15,16)(H,18,19)/t10-,11-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=44.7062 kcal/mol

Physical Properties
Molecular Weight: 261.256 g/mol	logS: -2.27803	SlogP: 1.33257	Reactive groups: 0

Topological Properties
Globularity: 0.12008	Sterimol/B1: 2.27964	Sterimol/B2: 2.60343	Sterimol/B3: 4.53834
Sterimol/B4: 7.60547	Sterimol/L: 12.8868

Surface and Volume Properties
Accessible surface: 449.543	Positive charged surface: 283.638	Negative charged surface: 165.905	Volume: 226.75
Hydrophobic surface: 311.404	Hydrophilic surface: 138.139

Pharmacophoric Properties
Hydrogen bond donors: 5	Hydrogen bond acceptors: 5	Acid groups: 0	Basic groups: 0
Chiral centers: 2

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.