MMsINC Database Search


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MMsINC code: MMs01084386

Type: Neutral
Formula: C₁₃H₁₅N₃O₆

SMILES:

Oc1c(cc([N+](=O)[O-])cc1[N+](=O)[O-])C(=O)NC1CCCCC1

InChI:

InChI=1/C13H15N3O6/c17-12-10(13(18)14-8-4-2-1-3-5-8)6-9(15(19)20)7-11(12)16(21)22/h6-8,17H,1-5H2,(H,14,18)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=79.1719 kcal/mol

Physical Properties
Molecular Weight: 309.278 g/mol	logS: -4.22066	SlogP: 2.2711	Reactive groups: 0

Topological Properties
Globularity: 0.0492244	Sterimol/B1: 3.23635	Sterimol/B2: 3.33257	Sterimol/B3: 4.44017
Sterimol/B4: 5.86596	Sterimol/L: 15.5495

Surface and Volume Properties
Accessible surface: 512.796	Positive charged surface: 268.44	Negative charged surface: 244.356	Volume: 258.875
Hydrophobic surface: 288.853	Hydrophilic surface: 223.943

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 2	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.