MMsINC Database Search


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MMsINC code: MMs01509857

Type: Neutral
Formula: C₁₇H₁₄FN₃O₂

SMILES:

Fc1cc(NC(=O)COc2nc(nc3c2cccc3)C)ccc1

InChI:

InChI=1/C17H14FN3O2/c1-11-19-15-8-3-2-7-14(15)17(20-11)23-10-16(22)21-13-6-4-5-12(18)9-13/h2-9H,10H2,1H3,(H,21,22)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=68.4102 kcal/mol

Physical Properties
Molecular Weight: 311.316 g/mol	logS: -4.77976	SlogP: 3.09482	Reactive groups: 0

Topological Properties
Globularity: 0.0144505	Sterimol/B1: 1.969	Sterimol/B2: 2.54686	Sterimol/B3: 2.90015
Sterimol/B4: 8.89451	Sterimol/L: 16.9533

Surface and Volume Properties
Accessible surface: 564.401	Positive charged surface: 322.952	Negative charged surface: 236.132	Volume: 283.625
Hydrophobic surface: 474.742	Hydrophilic surface: 89.659

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.