MMsINC Database Search


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MMsINC code: MMs00966206

Type: Neutral
Formula: C₂₁H₁₇N₃O₃

SMILES:

O1c2cc(ccc2OC1)CN1C(Nc2cccnc2)c2c(cccc2)C1=O

InChI:

InChI=1/C21H17N3O3/c25-21-17-6-2-1-5-16(17)20(23-15-4-3-9-22-11-15)24(21)12-14-7-8-18-19(10-14)27-13-26-18/h1-11,20,23H,12-13H2/t20-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=89.4506 kcal/mol

Physical Properties
Molecular Weight: 359.385 g/mol	logS: -3.48381	SlogP: 3.9389	Reactive groups: 0

Topological Properties
Globularity: 0.174688	Sterimol/B1: 2.24029	Sterimol/B2: 4.07122	Sterimol/B3: 5.97772
Sterimol/B4: 8.44151	Sterimol/L: 14.5449

Surface and Volume Properties
Accessible surface: 586.831	Positive charged surface: 384.784	Negative charged surface: 202.047	Volume: 334.625
Hydrophobic surface: 459.886	Hydrophilic surface: 126.945

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 4	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.