MMsINC Database Search


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MMsINC code: MMs01258312

Type: Neutral
Formula: C₁₈H₁₇N₃O₄

SMILES:

O(C)c1ccc(OC)cc1NC(=O)COc1ncnc2c1cccc2

InChI:

InChI=1/C18H17N3O4/c1-23-12-7-8-16(24-2)15(9-12)21-17(22)10-25-18-13-5-3-4-6-14(13)19-11-20-18/h3-9,11H,10H2,1-2H3,(H,21,22)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=98.6554 kcal/mol

Physical Properties
Molecular Weight: 339.351 g/mol	logS: -4.59325	SlogP: 2.6645	Reactive groups: 0

Topological Properties
Globularity: 0.0160511	Sterimol/B1: 2.42529	Sterimol/B2: 2.55443	Sterimol/B3: 3.46235
Sterimol/B4: 9.2443	Sterimol/L: 16.9005

Surface and Volume Properties
Accessible surface: 608.272	Positive charged surface: 443.114	Negative charged surface: 159.487	Volume: 314.25
Hydrophobic surface: 474.827	Hydrophilic surface: 133.445

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.