MMsINC Database Search


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MMsINC code: MMs01870545

Type: Neutral
Formula: C₁₈H₁₇N₃O₃

SMILES:

O(CC(=O)N\N=C/1\c2c(N(C)C\1=O)cccc2)c1ccccc1C

InChI:

InChI=1/C18H17N3O3/c1-12-7-3-6-10-15(12)24-11-16(22)19-20-17-13-8-4-5-9-14(13)21(2)18(17)23/h3-10H,11H2,1-2H3,(H,19,22)/b20-17-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=113.671 kcal/mol

Physical Properties
Molecular Weight: 323.352 g/mol	logS: -4.31918	SlogP: 1.87072	Reactive groups: 0

Topological Properties
Globularity: 0.00470646	Sterimol/B1: 2.37692	Sterimol/B2: 2.51216	Sterimol/B3: 2.6838
Sterimol/B4: 7.23797	Sterimol/L: 18.6704

Surface and Volume Properties
Accessible surface: 595.536	Positive charged surface: 367.243	Negative charged surface: 228.293	Volume: 307.5
Hydrophobic surface: 488.868	Hydrophilic surface: 106.668

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.