MMsINC Database Search


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MMsINC code: MMs01291367

Type: Neutral
Formula: C₁₆H₁₇N₃O₄

SMILES:

O(C)c1c(OC)cc(cc1OC)C(=O)N\N=C\c1ccncc1

InChI:

InChI=1/C16H17N3O4/c1-21-13-8-12(9-14(22-2)15(13)23-3)16(20)19-18-10-11-4-6-17-7-5-11/h4-10H,1-3H3,(H,19,20)/b18-10+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=117.078 kcal/mol

Physical Properties
Molecular Weight: 315.329 g/mol	logS: -2.43115	SlogP: 1.8713	Reactive groups: 0

Topological Properties
Globularity: 0.0130488	Sterimol/B1: 2.12309	Sterimol/B2: 2.47207	Sterimol/B3: 3.11983
Sterimol/B4: 9.36741	Sterimol/L: 17.867

Surface and Volume Properties
Accessible surface: 587.348	Positive charged surface: 463.631	Negative charged surface: 123.717	Volume: 295.375
Hydrophobic surface: 477.621	Hydrophilic surface: 109.727

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 6	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.