MMsINC Database Search


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MMsINC code: MMs01030670

Type: Neutral
Formula: C₁₈H₁₉FN₄O₂

SMILES:

Fc1cc(NC(=O)CCc2nc3cccnc3n2CCOC)ccc1

InChI:

InChI=1/C18H19FN4O2/c1-25-11-10-23-16(22-15-6-3-9-20-18(15)23)7-8-17(24)21-14-5-2-4-13(19)12-14/h2-6,9,12H,7-8,10-11H2,1H3,(H,21,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=65.1726 kcal/mol

Physical Properties
Molecular Weight: 342.374 g/mol	logS: -3.86033	SlogP: 3.05447	Reactive groups: 0

Topological Properties
Globularity: 0.0379973	Sterimol/B1: 2.37187	Sterimol/B2: 3.32696	Sterimol/B3: 3.34147
Sterimol/B4: 9.97612	Sterimol/L: 17.8098

Surface and Volume Properties
Accessible surface: 622.376	Positive charged surface: 429.313	Negative charged surface: 193.063	Volume: 320.375
Hydrophobic surface: 538.699	Hydrophilic surface: 83.677

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 4	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.