MMsINC Database Search


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MMsINC code: MMs02610846

Type: Neutral
Formula: C₁₉H₁₉FN₄O₂

SMILES:

Fc1ccc(cc1)-c1nc(nc(NCC(OC)OC)c1)-c1ncccc1

InChI:

InChI=1/C19H19FN4O2/c1-25-18(26-2)12-22-17-11-16(13-6-8-14(20)9-7-13)23-19(24-17)15-5-3-4-10-21-15/h3-11,18H,12H2,1-2H3,(H,22,23,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=95.6018 kcal/mol

Physical Properties
Molecular Weight: 354.385 g/mol	logS: -4.64795	SlogP: 3.3755	Reactive groups: 0

Topological Properties
Globularity: 0.0407179	Sterimol/B1: 2.45472	Sterimol/B2: 5.52568	Sterimol/B3: 7.02982
Sterimol/B4: 7.79656	Sterimol/L: 14.9059

Surface and Volume Properties
Accessible surface: 636.134	Positive charged surface: 434.38	Negative charged surface: 196.556	Volume: 334.75
Hydrophobic surface: 549.487	Hydrophilic surface: 86.647

Pharmacophoric Properties
Hydrogen bond donors: 1	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.