MMsINC Database Search


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MMsINC code: MMs03210782

Type: Neutral
Formula: C₁₃H₁₉N₃O₅

SMILES:

OCc1c([N+](=O)[O-])c(NC(CC)CC)c([N+](=O)[O-])cc1C

InChI:

InChI=1/C13H19N3O5/c1-4-9(5-2)14-12-11(15(18)19)6-8(3)10(7-17)13(12)16(20)21/h6,9,14,17H,4-5,7H2,1-3H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=173.471 kcal/mol

Physical Properties
Molecular Weight: 297.311 g/mol	logS: -4.0647	SlogP: 3.17062	Reactive groups: 0

Topological Properties
Globularity: 0.162956	Sterimol/B1: 2.10496	Sterimol/B2: 3.8163	Sterimol/B3: 4.77897
Sterimol/B4: 6.41149	Sterimol/L: 11.6701

Surface and Volume Properties
Accessible surface: 470.939	Positive charged surface: 271.769	Negative charged surface: 199.17	Volume: 265
Hydrophobic surface: 271.141	Hydrophilic surface: 199.798

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 1	Acid groups: 0	Basic groups: 0
Chiral centers: 0

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.