MMsINC Database Search


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MMsINC code: MMs03614058

Type: Neutral
Formula: C₁₆H₁₆N₄O₅

SMILES:

o1c(ccc1\C=N\NC(=O)CCC(=O)Nc1ccc([N+](=O)[O-])cc1)C

InChI:

InChI=1/C16H16N4O5/c1-11-2-7-14(25-11)10-17-19-16(22)9-8-15(21)18-12-3-5-13(6-4-12)20(23)24/h2-7,10H,8-9H2,1H3,(H,18,21)(H,19,22)/b17-10+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=94.7289 kcal/mol

Physical Properties
Molecular Weight: 344.327 g/mol	logS: -4.38571	SlogP: 2.36522	Reactive groups: 0

Topological Properties
Globularity: 0.00750347	Sterimol/B1: 2.20087	Sterimol/B2: 2.49092	Sterimol/B3: 2.80564
Sterimol/B4: 5.89955	Sterimol/L: 22.5116

Surface and Volume Properties
Accessible surface: 632.766	Positive charged surface: 348.504	Negative charged surface: 284.262	Volume: 306.75
Hydrophobic surface: 411.758	Hydrophilic surface: 221.008

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.