MMsINC Database Search


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MMsINC code: MMs01531279

Type: Neutral
Formula: C₁₂H₁₅N₃O₃

SMILES:

O=C(N1CCN(CC1)c1ccccc1[N+](=O)[O-])C

InChI:

InChI=1/C12H15N3O3/c1-10(16)13-6-8-14(9-7-13)11-4-2-3-5-12(11)15(17)18/h2-5H,6-9H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=131.539 kcal/mol

Physical Properties
Molecular Weight: 249.27 g/mol	logS: -2.3253	SlogP: 1.2633	Reactive groups: 0

Topological Properties
Globularity: 0.134205	Sterimol/B1: 2.71589	Sterimol/B2: 3.8938	Sterimol/B3: 4.64372
Sterimol/B4: 5.40421	Sterimol/L: 13.7155

Surface and Volume Properties
Accessible surface: 441.495	Positive charged surface: 268.07	Negative charged surface: 173.425	Volume: 229.875
Hydrophobic surface: 328.667	Hydrophilic surface: 112.828

Pharmacophoric Properties
Hydrogen bond donors: 0	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.