MMsINC Database Search


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MMsINC code: MMs02794755

Type: Neutral
Formula: C₁₈H₁₇N₃O₂

SMILES:

O(C)c1cc(Nc2ncnc(c2)-c2ccccc2)ccc1OC

InChI:

InChI=1/C18H17N3O2/c1-22-16-9-8-14(10-17(16)23-2)21-18-11-15(19-12-20-18)13-6-4-3-5-7-13/h3-12H,1-2H3,(H,19,20,21)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=92.9697 kcal/mol

Physical Properties
Molecular Weight: 307.353 g/mol	logS: -4.71526	SlogP: 3.9044	Reactive groups: 0

Topological Properties
Globularity: 0.0197474	Sterimol/B1: 2.22631	Sterimol/B2: 2.49315	Sterimol/B3: 3.36509
Sterimol/B4: 7.44666	Sterimol/L: 18.0381

Surface and Volume Properties
Accessible surface: 572.84	Positive charged surface: 400.939	Negative charged surface: 165.659	Volume: 298.375
Hydrophobic surface: 479.122	Hydrophilic surface: 93.718

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 4	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.