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MMsINC code: MMs03915382

Type: Neutral
Formula: C₁₃H₁₉N₃O₆

SMILES:

O(C(OCC)(C(N)c1ccc([N+](=O)[O-])cc1[N+](=O)[O-])C)CC

InChI:

InChI=1/C13H19N3O6/c1-4-21-13(3,22-5-2)12(14)10-7-6-9(15(17)18)8-11(10)16(19)20/h6-8,12H,4-5,14H2,1-3H3/t12-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=142.102 kcal/mol

Physical Properties
Molecular Weight: 313.31 g/mol	logS: -3.95313	SlogP: 2.3875	Reactive groups: 0

Topological Properties
Globularity: 0.174675	Sterimol/B1: 2.36202	Sterimol/B2: 2.44631	Sterimol/B3: 5.82884
Sterimol/B4: 7.14826	Sterimol/L: 14.8406

Surface and Volume Properties
Accessible surface: 504.734	Positive charged surface: 260.242	Negative charged surface: 244.492	Volume: 276
Hydrophobic surface: 254.96	Hydrophilic surface: 249.774

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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

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Ions/Tautomers related molecules: no related molecules available.