MMsINC Database Search


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MMsINC code: MMs03453126

Type: Neutral
Formula: C₂₃H₁₇N₃O₃

SMILES:

O1c2cc(ccc2OC1)-c1nc2c(cccc2)c(c1)C(=O)NCc1ccncc1

InChI:

InChI=1/C23H17N3O3/c27-23(25-13-15-7-9-24-10-8-15)18-12-20(26-19-4-2-1-3-17(18)19)16-5-6-21-22(11-16)29-14-28-21/h1-12H,13-14H2,(H,25,27)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=104.887 kcal/mol

Physical Properties
Molecular Weight: 383.407 g/mol	logS: -4.97959	SlogP: 4.2219	Reactive groups: 0

Topological Properties
Globularity: 0.0419682	Sterimol/B1: 2.44327	Sterimol/B2: 3.62611	Sterimol/B3: 3.6796
Sterimol/B4: 11.2024	Sterimol/L: 15.7276

Surface and Volume Properties
Accessible surface: 652.7	Positive charged surface: 407.834	Negative charged surface: 234.03	Volume: 356.875
Hydrophobic surface: 524.129	Hydrophilic surface: 128.571

Pharmacophoric Properties
Hydrogen bond donors: 1	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.