MMsINC Database Search


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MMsINC code: MMs01736213

Type: Neutral
Formula: C₂₁H₁₇N₃O₂

SMILES:

O(C)c1ccc(Nc2nc(nc3c2cccc3)-c2ccccc2O)cc1

InChI:

InChI=1/C21H17N3O2/c1-26-15-12-10-14(11-13-15)22-20-16-6-2-4-8-18(16)23-21(24-20)17-7-3-5-9-19(17)25/h2-13,25H,1H3,(H,22,23,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=106.476 kcal/mol

Physical Properties
Molecular Weight: 343.386 g/mol	logS: -6.44009	SlogP: 4.7546	Reactive groups: 0

Topological Properties
Globularity: 0.0206182	Sterimol/B1: 2.55457	Sterimol/B2: 3.24269	Sterimol/B3: 6.81538
Sterimol/B4: 7.26731	Sterimol/L: 15.5737

Surface and Volume Properties
Accessible surface: 587.978	Positive charged surface: 358.501	Negative charged surface: 217.839	Volume: 328.25
Hydrophobic surface: 499.912	Hydrophilic surface: 88.066

Pharmacophoric Properties
Hydrogen bond donors: 2	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.