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MMsINC code: MMs02494316

Type: Neutral
Formula: C₁₄H₁₃N₅O₆

SMILES:

Oc1c(\C=N/Nc2ccc([N+](=O)[O-])cc2[N+](=O)[O-])c(cnc1C)CO

InChI:

InChI=1/C14H13N5O6/c1-8-14(21)11(9(7-20)5-15-8)6-16-17-12-3-2-10(18(22)23)4-13(12)19(24)25/h2-6,17,20-21H,7H2,1H3/b16-6-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=125.805 kcal/mol

Physical Properties
Molecular Weight: 347.287 g/mol	logS: -3.05169	SlogP: 2.11672	Reactive groups: 0

Topological Properties
Globularity: 0.108582	Sterimol/B1: 2.11622	Sterimol/B2: 2.80428	Sterimol/B3: 4.95357
Sterimol/B4: 7.69473	Sterimol/L: 15.1352

Surface and Volume Properties
Accessible surface: 539.823	Positive charged surface: 285.414	Negative charged surface: 254.409	Volume: 285.625
Hydrophobic surface: 287.481	Hydrophilic surface: 252.342

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 4	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: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.