MMsINC Database Search


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MMsINC code: MMs00066306

Type: Neutral
Formula: C₁₃H₁₇N₃O₃

SMILES:

O=C(Nc1cc([N+](=O)[O-])ccc1)CN1CCCCC1

InChI:

InChI=1/C13H17N3O3/c17-13(10-15-7-2-1-3-8-15)14-11-5-4-6-12(9-11)16(18)19/h4-6,9H,1-3,7-8,10H2,(H,14,17)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=75.6343 kcal/mol

Physical Properties
Molecular Weight: 263.297 g/mol	logS: -3.02924	SlogP: 2.0192	Reactive groups: 0

Topological Properties
Globularity: 0.0641152	Sterimol/B1: 2.30017	Sterimol/B2: 2.46894	Sterimol/B3: 4.41989
Sterimol/B4: 5.24918	Sterimol/L: 15.9721

Surface and Volume Properties
Accessible surface: 495.165	Positive charged surface: 314.9	Negative charged surface: 180.265	Volume: 247.625
Hydrophobic surface: 375.696	Hydrophilic surface: 119.469

Pharmacophoric Properties
Hydrogen bond donors: 1	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

MMs00066307
ASINEX-ZINC00055249