MMsINC Database Search


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MMsINC code: MMs00534051

Type: Neutral
Formula: C₁₇H₁₅N₃O₄

SMILES:

OC1(c2c(N(CC(=O)N)C1=O)cccc2)CC(=O)c1ccncc1

InChI:

InChI=1/C17H15N3O4/c18-15(22)10-20-13-4-2-1-3-12(13)17(24,16(20)23)9-14(21)11-5-7-19-8-6-11/h1-8,24H,9-10H2,(H2,18,22)/t17-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=85.3369 kcal/mol

Physical Properties
Molecular Weight: 325.324 g/mol	logS: -2.40243	SlogP: 0.6856	Reactive groups: 0

Topological Properties
Globularity: 0.0830773	Sterimol/B1: 2.55027	Sterimol/B2: 3.67649	Sterimol/B3: 3.7967
Sterimol/B4: 8.48954	Sterimol/L: 14.6354

Surface and Volume Properties
Accessible surface: 543.618	Positive charged surface: 346.405	Negative charged surface: 197.213	Volume: 294
Hydrophobic surface: 348.391	Hydrophilic surface: 195.227

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 5	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.