MMsINC Database Search


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MMsINC code: MMs01724184

Type: Neutral
Formula: C₁₇H₁₈N₄O₃

SMILES:

O(C)c1cc(ccc1OC)-c1nn(nn1)CCOc1ccccc1

InChI:

InChI=1/C17H18N4O3/c1-22-15-9-8-13(12-16(15)23-2)17-18-20-21(19-17)10-11-24-14-6-4-3-5-7-14/h3-9,12H,10-11H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=95.5447 kcal/mol

Physical Properties
Molecular Weight: 326.356 g/mol	logS: -3.86061	SlogP: 2.7027	Reactive groups: 0

Topological Properties
Globularity: 0.0604542	Sterimol/B1: 2.06031	Sterimol/B2: 4.09522	Sterimol/B3: 4.44641
Sterimol/B4: 7.41724	Sterimol/L: 18.8712

Surface and Volume Properties
Accessible surface: 618.548	Positive charged surface: 417.985	Negative charged surface: 200.563	Volume: 308.625
Hydrophobic surface: 528.765	Hydrophilic surface: 89.783

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 6	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.