MMsINC Database Search


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MMsINC code: MMs00823631

Type: Neutral
Formula: C₁₂H₁₇N₃O₃

SMILES:

O=C(Nc1ccccc1[N+](=O)[O-])CN(CC)CC

InChI:

InChI=1/C12H17N3O3/c1-3-14(4-2)9-12(16)13-10-7-5-6-8-11(10)15(17)18/h5-8H,3-4,9H2,1-2H3,(H,13,16)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=85.7463 kcal/mol

Physical Properties
Molecular Weight: 251.286 g/mol	logS: -2.92951	SlogP: 1.8751	Reactive groups: 0

Topological Properties
Globularity: 0.141648	Sterimol/B1: 2.53114	Sterimol/B2: 2.6213	Sterimol/B3: 5.52677
Sterimol/B4: 5.93383	Sterimol/L: 13.3238

Surface and Volume Properties
Accessible surface: 484.52	Positive charged surface: 291.449	Negative charged surface: 193.071	Volume: 240.625
Hydrophobic surface: 338.695	Hydrophilic surface: 145.825

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

MMs00823632
CHEMBRIDGE-ZINC04993583