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MMsINC code: MMs03234197

Type: Neutral
Formula: C₁₅H₁₆N₄O₅

SMILES:

O=C1N(CC(=O)Nc2ccc([N+](=O)[O-])cc2)C(=O)NC12CCCC2

InChI:

InChI=1/C15H16N4O5/c20-12(16-10-3-5-11(6-4-10)19(23)24)9-18-13(21)15(17-14(18)22)7-1-2-8-15/h3-6H,1-2,7-9H2,(H,16,20)(H,17,22)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=62.1132 kcal/mol

Physical Properties
Molecular Weight: 332.316 g/mol	logS: -3.77707	SlogP: 1.3979	Reactive groups: 0

Topological Properties
Globularity: 0.0730359	Sterimol/B1: 3.62702	Sterimol/B2: 4.19257	Sterimol/B3: 4.33176
Sterimol/B4: 4.51064	Sterimol/L: 17.1132

Surface and Volume Properties
Accessible surface: 551.462	Positive charged surface: 308.533	Negative charged surface: 242.929	Volume: 285.625
Hydrophobic surface: 337.882	Hydrophilic surface: 213.58

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.