MMsINC Database Search


	Search \| Help \| MolPaint \| Roadmap \| Credits \| Feedback

MMsINC code: MMs00466029

Type: Neutral
Formula: C₁₃H₁₅N₃O₇

SMILES:

O(C(=O)C(NC(=O)c1cc([N+](=O)[O-])cc([N+](=O)[O-])c1)CC)CC

InChI:

InChI=1/C13H15N3O7/c1-3-11(13(18)23-4-2)14-12(17)8-5-9(15(19)20)7-10(6-8)16(21)22/h5-7,11H,3-4H2,1-2H3,(H,14,17)/t11-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=82.5672 kcal/mol

Physical Properties
Molecular Weight: 325.277 g/mol	logS: -4.37583	SlogP: 1.5745	Reactive groups: 0

Topological Properties
Globularity: 0.0533615	Sterimol/B1: 2.09602	Sterimol/B2: 2.37038	Sterimol/B3: 4.38026
Sterimol/B4: 8.14844	Sterimol/L: 17.1127

Surface and Volume Properties
Accessible surface: 556.729	Positive charged surface: 270.376	Negative charged surface: 286.354	Volume: 273.25
Hydrophobic surface: 291.393	Hydrophilic surface: 265.336

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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: 0	Oprea's lead like rule: 1

search links for this molecule:

Ions/Tautomers related molecules: no related molecules available.