MMsINC Database Search


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MMsINC code: MMs00704154

Type: Neutral
Formula: C₁₆H₁₅N₃O₃

SMILES:

o1nc(nc1-c1ccncc1)-c1cc(OCC)c(OC)cc1

InChI:

InChI=1/C16H15N3O3/c1-3-21-14-10-12(4-5-13(14)20-2)15-18-16(22-19-15)11-6-8-17-9-7-11/h4-10H,3H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=92.0391 kcal/mol

Physical Properties
Molecular Weight: 297.314 g/mol	logS: -5.2074	SlogP: 3.2059	Reactive groups: 0

Topological Properties
Globularity: 0.00716075	Sterimol/B1: 2.37587	Sterimol/B2: 2.37899	Sterimol/B3: 2.55828
Sterimol/B4: 8.28666	Sterimol/L: 16.1075

Surface and Volume Properties
Accessible surface: 554.21	Positive charged surface: 390.603	Negative charged surface: 163.606	Volume: 280.875
Hydrophobic surface: 450	Hydrophilic surface: 104.21

Pharmacophoric Properties
Hydrogen bond donors: 0	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.