MMsINC Database Search


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MMsINC code: MMs02191423

Type: Neutral
Formula: C₁₈H₁₇N₃O₃

SMILES:

O(CC(=O)N\N=C\c1c2c([nH]c1)cccc2)c1ccc(OC)cc1

InChI:

InChI=1/C18H17N3O3/c1-23-14-6-8-15(9-7-14)24-12-18(22)21-20-11-13-10-19-17-5-3-2-4-16(13)17/h2-11,19H,12H2,1H3,(H,21,22)/b20-11+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=104.332 kcal/mol

Physical Properties
Molecular Weight: 323.352 g/mol	logS: -3.95525	SlogP: 2.7056	Reactive groups: 0

Topological Properties
Globularity: 0.0026033	Sterimol/B1: 2.37615	Sterimol/B2: 2.38185	Sterimol/B3: 4.08371
Sterimol/B4: 5.57366	Sterimol/L: 20.8208

Surface and Volume Properties
Accessible surface: 606.062	Positive charged surface: 379.065	Negative charged surface: 221.133	Volume: 307.875
Hydrophobic surface: 458.32	Hydrophilic surface: 147.742

Pharmacophoric Properties
Hydrogen bond donors: 2	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.