MMsINC Database Search


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MMsINC code: MMs01041260

Type: Neutral
Formula: C₁₈H₁₇N₃O₂

SMILES:

O=C1NC(=NC(C1)Cc1ccccc1)NC(=O)c1ccccc1

InChI:

InChI=1/C18H17N3O2/c22-16-12-15(11-13-7-3-1-4-8-13)19-18(20-16)21-17(23)14-9-5-2-6-10-14/h1-10,15H,11-12H2,(H2,19,20,21,22,23)/t15-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=47.4439 kcal/mol

Physical Properties
Molecular Weight: 307.353 g/mol	logS: -4.10175	SlogP: 1.90357	Reactive groups: 0

Topological Properties
Globularity: 0.0482724	Sterimol/B1: 2.49485	Sterimol/B2: 2.61178	Sterimol/B3: 3.96646
Sterimol/B4: 10.1587	Sterimol/L: 14.5003

Surface and Volume Properties
Accessible surface: 545.397	Positive charged surface: 321.324	Negative charged surface: 224.074	Volume: 295.5
Hydrophobic surface: 430.368	Hydrophilic surface: 115.029

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 3	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.