MMsINC Database Search


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MMsINC code: MMs02389936

Type: Neutral
Formula: C₁₄H₁₇N₃O₅

SMILES:

O1C2C(OC(OC2)c2ccccc2)C(O)C(N=[N+]=[N-])C1OC

InChI:

InChI=1/C14H17N3O5/c1-19-14-10(16-17-15)11(18)12-9(21-14)7-20-13(22-12)8-5-3-2-4-6-8/h2-6,9-14,18H,7H2,1H3/t9-,10-,11-,12-,13-,14-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=83.1194 kcal/mol

Physical Properties
Molecular Weight: 307.306 g/mol	logS: -1.95172	SlogP: 1.6072	Reactive groups: 1

Topological Properties
Globularity: 0.0486794	Sterimol/B1: 2.54062	Sterimol/B2: 2.81755	Sterimol/B3: 3.8064
Sterimol/B4: 6.40176	Sterimol/L: 16.1069

Surface and Volume Properties
Accessible surface: 533.343	Positive charged surface: 342.818	Negative charged surface: 190.525	Volume: 270.125
Hydrophobic surface: 395.996	Hydrophilic surface: 137.347

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 7	Acid groups: 0	Basic groups: 0
Chiral centers: 6

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.