MMsINC Database Search


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MMsINC code: MMs01340117

Type: Neutral
Formula: C₁₈H₁₇N₃O₄

SMILES:

O(C)c1cc(NC(=O)COc2ncnc3c2cccc3)ccc1OC

InChI:

InChI=1/C18H17N3O4/c1-23-15-8-7-12(9-16(15)24-2)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)=100.815 kcal/mol

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

Topological Properties
Globularity: 0.0215588	Sterimol/B1: 2.03836	Sterimol/B2: 2.57727	Sterimol/B3: 3.63497
Sterimol/B4: 7.71852	Sterimol/L: 18.1832

Surface and Volume Properties
Accessible surface: 604.115	Positive charged surface: 437.442	Negative charged surface: 162.124	Volume: 315.25
Hydrophobic surface: 469.823	Hydrophilic surface: 134.292

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.