MMsINC Database Search


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MMsINC code: MMs03156223

Type: Neutral
Formula: C₁₉H₁₇N₃O₄

SMILES:

O=C1N(CCCC(O\N=C(\N)/c2ccccc2)=O)C(=O)c2c1cccc2

InChI:

InChI=1/C19H17N3O4/c20-17(13-7-2-1-3-8-13)21-26-16(23)11-6-12-22-18(24)14-9-4-5-10-15(14)19(22)25/h1-5,7-10H,6,11-12H2,(H2,20,21)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=84.4995 kcal/mol

Physical Properties
Molecular Weight: 351.362 g/mol	logS: -4.58821	SlogP: 1.9265	Reactive groups: 0

Topological Properties
Globularity: 0.030498	Sterimol/B1: 2.99206	Sterimol/B2: 3.99718	Sterimol/B3: 3.99794
Sterimol/B4: 6.10822	Sterimol/L: 20.4405

Surface and Volume Properties
Accessible surface: 637.268	Positive charged surface: 364.972	Negative charged surface: 272.296	Volume: 322.375
Hydrophobic surface: 452.145	Hydrophilic surface: 185.123

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.