MMsINC Database Search


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MMsINC code: MMs02403480

Type: Neutral
Formula: C₁₃H₁₇N₃O₉

SMILES:

O1C(CNc2ccc([N+](=O)[O-])cc2[N+](=O)[O-])C(O)C(O)C(O)C1CO

InChI:

InChI=1/C13H17N3O9/c17-5-10-12(19)13(20)11(18)9(25-10)4-14-7-2-1-6(15(21)22)3-8(7)16(23)24/h1-3,9-14,17-20H,4-5H2/t9-,10-,11-,12+,13-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=161.188 kcal/mol

Physical Properties
Molecular Weight: 359.291 g/mol	logS: -2.24312	SlogP: -1.2427	Reactive groups: 0

Topological Properties
Globularity: 0.136128	Sterimol/B1: 2.7096	Sterimol/B2: 2.96201	Sterimol/B3: 5.0834
Sterimol/B4: 6.7638	Sterimol/L: 14.9652

Surface and Volume Properties
Accessible surface: 547.386	Positive charged surface: 294.263	Negative charged surface: 253.123	Volume: 283.75
Hydrophobic surface: 218.774	Hydrophilic surface: 328.612

Pharmacophoric Properties
Hydrogen bond donors: 5	Hydrogen bond acceptors: 5	Acid groups: 0	Basic groups: 0
Chiral centers: 5

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.