MMsINC Database Search


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MMsINC code: MMs00245054

Type: Neutral
Formula: C₁₉H₁₉FN₆O₂

SMILES:

Fc1ccccc1C(=O)Nc1cc(ccc1)-c1nn(nn1)CC(=O)NC(C)C

InChI:

InChI=1/C19H19FN6O2/c1-12(2)21-17(27)11-26-24-18(23-25-26)13-6-5-7-14(10-13)22-19(28)15-8-3-4-9-16(15)20/h3-10,12H,11H2,1-2H3,(H,21,27)(H,22,28)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=82.9339 kcal/mol

Physical Properties
Molecular Weight: 382.399 g/mol	logS: -5.00709	SlogP: 2.5225	Reactive groups: 0

Topological Properties
Globularity: 0.0272204	Sterimol/B1: 2.52104	Sterimol/B2: 3.14244	Sterimol/B3: 4.62269
Sterimol/B4: 8.23423	Sterimol/L: 20.8436

Surface and Volume Properties
Accessible surface: 677.208	Positive charged surface: 384.786	Negative charged surface: 292.423	Volume: 349
Hydrophobic surface: 497.148	Hydrophilic surface: 180.06

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 5	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.