MMsINC Database Search


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MMsINC code: MMs02409917

Type: Neutral
Formula: C₁₂H₁₇N₃O₉

SMILES:

OC(C(Nc1ccc([N+](=O)[O-])cc1[N+](=O)[O-])CO)C(O)C(O)CO

InChI:

InChI=1/C12H17N3O9/c16-4-8(11(19)12(20)10(18)5-17)13-7-2-1-6(14(21)22)3-9(7)15(23)24/h1-3,8,10-13,16-20H,4-5H2/t8-,10-,11-,12-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=147.193 kcal/mol

Physical Properties
Molecular Weight: 347.28 g/mol	logS: -1.7491	SlogP: -1.6492	Reactive groups: 0

Topological Properties
Globularity: 0.154302	Sterimol/B1: 2.55935	Sterimol/B2: 4.48863	Sterimol/B3: 4.6777
Sterimol/B4: 5.80073	Sterimol/L: 15.2932

Surface and Volume Properties
Accessible surface: 535.1	Positive charged surface: 278.255	Negative charged surface: 256.845	Volume: 278.25
Hydrophobic surface: 187.833	Hydrophilic surface: 347.267

Pharmacophoric Properties
Hydrogen bond donors: 6	Hydrogen bond acceptors: 5	Acid groups: 0	Basic groups: 0
Chiral centers: 4

Drug- and Lead-like Properties
Lipinski's drug-like rule: 0	Violations of Lipinski's rule: 2	Oprea's lead like rule: 0

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Ions/Tautomers related molecules: no related molecules available.