MMsINC Database Search


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MMsINC code: MMs01957018

Type: Neutral
Formula: C₁₈H₁₇N₃O₃

SMILES:

o1nc(nc1-c1ccccc1C(=O)NCCOC)-c1ccccc1

InChI:

InChI=1/C18H17N3O3/c1-23-12-11-19-17(22)14-9-5-6-10-15(14)18-20-16(21-24-18)13-7-3-2-4-8-13/h2-10H,11-12H2,1H3,(H,19,22)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=89.8192 kcal/mol

Physical Properties
Molecular Weight: 323.352 g/mol	logS: -6.32634	SlogP: 2.7798	Reactive groups: 0

Topological Properties
Globularity: 0.0203468	Sterimol/B1: 2.55072	Sterimol/B2: 3.27369	Sterimol/B3: 4.13359
Sterimol/B4: 8.28798	Sterimol/L: 18.4269

Surface and Volume Properties
Accessible surface: 606.825	Positive charged surface: 393.719	Negative charged surface: 213.106	Volume: 307.5
Hydrophobic surface: 521.221	Hydrophilic surface: 85.604

Pharmacophoric Properties
Hydrogen bond donors: 1	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.