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MMsINC code: MMs01342876

Type: Neutral
Formula: C₁₆H₁₇N₃O₄

SMILES:

O=C1N(N=C(c2c1cccc2)C(O)=O)CC(=O)NC1CCCC1

InChI:

InChI=1/C16H17N3O4/c20-13(17-10-5-1-2-6-10)9-19-15(21)12-8-4-3-7-11(12)14(18-19)16(22)23/h3-4,7-8,10H,1-2,5-6,9H2,(H,17,20)(H,22,23)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=94.499 kcal/mol

Physical Properties
Molecular Weight: 315.329 g/mol	logS: -3.20979	SlogP: 0.9899	Reactive groups: 0

Topological Properties
Globularity: 0.0506949	Sterimol/B1: 2.72011	Sterimol/B2: 4.00671	Sterimol/B3: 4.3884
Sterimol/B4: 6.6122	Sterimol/L: 16.3636

Surface and Volume Properties
Accessible surface: 549.608	Positive charged surface: 353.363	Negative charged surface: 196.245	Volume: 286.625
Hydrophobic surface: 373.293	Hydrophilic surface: 176.315

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 5	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

MMs01342877
ENAMINE-ZINC03271578