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MMsINC code: MMs01607264

Type: Neutral
Formula: C₁₆H₁₈N₄O₅

SMILES:

O=C1N(CC(=O)Nc2ccc([N+](=O)[O-])cc2)C(=O)NC12CCCCC2

InChI:

InChI=1/C16H18N4O5/c21-13(17-11-4-6-12(7-5-11)20(24)25)10-19-14(22)16(18-15(19)23)8-2-1-3-9-16/h4-7H,1-3,8-10H2,(H,17,21)(H,18,23)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=59.5888 kcal/mol

Physical Properties
Molecular Weight: 346.343 g/mol	logS: -4.29229	SlogP: 1.788	Reactive groups: 0

Topological Properties
Globularity: 0.0533444	Sterimol/B1: 3.66383	Sterimol/B2: 4.29593	Sterimol/B3: 4.318
Sterimol/B4: 4.71149	Sterimol/L: 17.6845

Surface and Volume Properties
Accessible surface: 565.181	Positive charged surface: 318.944	Negative charged surface: 246.237	Volume: 300
Hydrophobic surface: 359.344	Hydrophilic surface: 205.837

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 3	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.