MMsINC Database Search


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MMsINC code: MMs03239588

Type: Neutral
Formula: C₂₁H₁₇N₃O₂

SMILES:

O(C)c1cc(\C=N\c2cc3[nH]c(nc3cc2)-c2ccccc2)c(O)cc1

InChI:

InChI=1/C21H17N3O2/c1-26-17-8-10-20(25)15(11-17)13-22-16-7-9-18-19(12-16)24-21(23-18)14-5-3-2-4-6-14/h2-13,25H,1H3,(H,23,24)/b22-13+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=88.5737 kcal/mol

Physical Properties
Molecular Weight: 343.386 g/mol	logS: -6.10341	SlogP: 4.6947	Reactive groups: 0

Topological Properties
Globularity: 0.0186944	Sterimol/B1: 1.98954	Sterimol/B2: 4.00321	Sterimol/B3: 4.48236
Sterimol/B4: 4.60782	Sterimol/L: 21.6632

Surface and Volume Properties
Accessible surface: 628.879	Positive charged surface: 400.562	Negative charged surface: 228.317	Volume: 331.375
Hydrophobic surface: 531.728	Hydrophilic surface: 97.151

Pharmacophoric Properties
Hydrogen bond donors: 3	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.