MMsINC Database Search


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MMsINC code: MMs01110857

Type: Neutral
Formula: C₁₃H₁₃N₃O₉

SMILES:

OC(=O)C(NC(=O)c1cc([N+](=O)[O-])cc([N+](=O)[O-])c1C)CCC(O)=O

InChI:

InChI=1/C13H13N3O9/c1-6-8(4-7(15(22)23)5-10(6)16(24)25)12(19)14-9(13(20)21)2-3-11(17)18/h4-5,9H,2-3H2,1H3,(H,14,19)(H,17,18)(H,20,21)/t9-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=101.091 kcal/mol

Physical Properties
Molecular Weight: 355.259 g/mol	logS: -3.34731	SlogP: 0.85922	Reactive groups: 0

Topological Properties
Globularity: 0.103799	Sterimol/B1: 2.69255	Sterimol/B2: 2.86047	Sterimol/B3: 4.8614
Sterimol/B4: 7.79531	Sterimol/L: 15.0513

Surface and Volume Properties
Accessible surface: 545.718	Positive charged surface: 242.111	Negative charged surface: 303.607	Volume: 275.25
Hydrophobic surface: 188.61	Hydrophilic surface: 357.108

Pharmacophoric Properties
Hydrogen bond donors: 5	Hydrogen bond acceptors: 5	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: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules

MMs01110858
CHEMSTAR-ZINC04181857