MMsINC Database Search


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MMsINC code: MMs01193345

Type: Neutral
Formula: C₁₈H₁₇FN₄O₃

SMILES:

Fc1cc(ccc1)C1=NOC(C1)C(=O)NCC(=O)NCc1ncccc1

InChI:

InChI=1/C18H17FN4O3/c19-13-5-3-4-12(8-13)15-9-16(26-23-15)18(25)22-11-17(24)21-10-14-6-1-2-7-20-14/h1-8,16H,9-11H2,(H,21,24)(H,22,25)/t16-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=80.7485 kcal/mol

Physical Properties
Molecular Weight: 356.357 g/mol	logS: -3.2509	SlogP: 1.4127	Reactive groups: 0

Topological Properties
Globularity: 0.0467977	Sterimol/B1: 3.15698	Sterimol/B2: 3.97677	Sterimol/B3: 4.89487
Sterimol/B4: 5.11399	Sterimol/L: 18.8269

Surface and Volume Properties
Accessible surface: 635.656	Positive charged surface: 376.658	Negative charged surface: 258.998	Volume: 321.375
Hydrophobic surface: 472.876	Hydrophilic surface: 162.78

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 4	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.