MMsINC Database Search


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MMsINC code: MMs00499147

Type: Neutral
Formula: C₁₆H₁₆FN₃O₂

SMILES:

Fc1cc(NC(=O)c2cccnc2N2CCOCC2)ccc1

InChI:

InChI=1/C16H16FN3O2/c17-12-3-1-4-13(11-12)19-16(21)14-5-2-6-18-15(14)20-7-9-22-10-8-20/h1-6,11H,7-10H2,(H,19,21)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=137.028 kcal/mol

Physical Properties
Molecular Weight: 301.321 g/mol	logS: -2.92186	SlogP: 2.3096	Reactive groups: 0

Topological Properties
Globularity: 0.088569	Sterimol/B1: 3.15073	Sterimol/B2: 4.01326	Sterimol/B3: 4.65837
Sterimol/B4: 6.16243	Sterimol/L: 12.9755

Surface and Volume Properties
Accessible surface: 524.18	Positive charged surface: 362.511	Negative charged surface: 161.669	Volume: 277.75
Hydrophobic surface: 472.847	Hydrophilic surface: 51.333

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.