MMsINC Database Search


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MMsINC code: MMs00297666

Type: Neutral
Formula: C₁₇H₁₆N₄O₄

SMILES:

O=C1Nc2c(NC1CC(=O)Nc1ccc(cc1[N+](=O)[O-])C)cccc2

InChI:

InChI=1/C17H16N4O4/c1-10-6-7-13(15(8-10)21(24)25)19-16(22)9-14-17(23)20-12-5-3-2-4-11(12)18-14/h2-8,14,18H,9H2,1H3,(H,19,22)(H,20,23)/t14-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=113.3 kcal/mol

Physical Properties
Molecular Weight: 340.339 g/mol	logS: -4.67477	SlogP: 2.66462	Reactive groups: 0

Topological Properties
Globularity: 0.108285	Sterimol/B1: 2.46201	Sterimol/B2: 4.54961	Sterimol/B3: 5.65597
Sterimol/B4: 5.69688	Sterimol/L: 15.8898

Surface and Volume Properties
Accessible surface: 570.429	Positive charged surface: 311.137	Negative charged surface: 259.292	Volume: 302.5
Hydrophobic surface: 387.481	Hydrophilic surface: 182.948

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.