MMsINC Database Search


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MMsINC code: MMs00797600

Type: Neutral
Formula: C₁₈H₁₇N₃O₃

SMILES:

O(C)c1ccc(OC)cc1NC(=O)c1ccc(-n2nccc2)cc1

InChI:

InChI=1/C18H17N3O3/c1-23-15-8-9-17(24-2)16(12-15)20-18(22)13-4-6-14(7-5-13)21-11-3-10-19-21/h3-12H,1-2H3,(H,20,22)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=111.853 kcal/mol

Physical Properties
Molecular Weight: 323.352 g/mol	logS: -3.60954	SlogP: 3.1418	Reactive groups: 0

Topological Properties
Globularity: 0.0116394	Sterimol/B1: 2.30452	Sterimol/B2: 2.52127	Sterimol/B3: 3.15993
Sterimol/B4: 8.57082	Sterimol/L: 18.2217

Surface and Volume Properties
Accessible surface: 582.935	Positive charged surface: 385.996	Negative charged surface: 196.939	Volume: 307.875
Hydrophobic surface: 500.545	Hydrophilic surface: 82.39

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.