MMsINC Database Search


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MMsINC code: MMs01637058

Type: Neutral
Formula: C₁₃H₁₀FN₅O₂

SMILES:

Fc1ccccc1OCC(=O)Nc1ncnc2[nH]cnc12

InChI:

InChI=1/C13H10FN5O2/c14-8-3-1-2-4-9(8)21-5-10(20)19-13-11-12(16-6-15-11)17-7-18-13/h1-4,6-7H,5H2,(H2,15,16,17,18,19,20)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=73.5088 kcal/mol

Physical Properties
Molecular Weight: 287.254 g/mol	logS: -4.12499	SlogP: 1.5095	Reactive groups: 0

Topological Properties
Globularity: 0.00277066	Sterimol/B1: 2.37317	Sterimol/B2: 2.37692	Sterimol/B3: 2.86173
Sterimol/B4: 6.31643	Sterimol/L: 16.7979

Surface and Volume Properties
Accessible surface: 501.576	Positive charged surface: 332.359	Negative charged surface: 169.217	Volume: 246.75
Hydrophobic surface: 332.02	Hydrophilic surface: 169.556

Pharmacophoric Properties
Hydrogen bond donors: 4	Hydrogen bond acceptors: 6	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.