MMsINC Database Search


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MMsINC code: MMs01606666

Type: Neutral
Formula: C₁₈H₁₇N₃O₄

SMILES:

O(C)c1ccc(NC(=O)COC(=O)c2nc3n(c2)C=CC(=C3)C)cc1

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=101.224 kcal/mol

Physical Properties
Molecular Weight: 339.351 g/mol	logS: -3.52758	SlogP: 2.5748	Reactive groups: 0

Topological Properties
Globularity: 0.0105587	Sterimol/B1: 2.07477	Sterimol/B2: 2.89272	Sterimol/B3: 3.12954
Sterimol/B4: 7.65332	Sterimol/L: 20.7071

Surface and Volume Properties
Accessible surface: 626.245	Positive charged surface: 387.978	Negative charged surface: 238.266	Volume: 316
Hydrophobic surface: 488.517	Hydrophilic surface: 137.728

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.