MMsINC Database Search


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MMsINC code: MMs00125657

Type: Neutral
Formula: C₁₃H₁₈N₂O₃

SMILES:

O=C(Nc1cc([N+](=O)[O-])ccc1C)C(CCC)C

InChI:

InChI=1/C13H18N2O3/c1-4-5-10(3)13(16)14-12-8-11(15(17)18)7-6-9(12)2/h6-8,10H,4-5H2,1-3H3,(H,14,16)/t10-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=63.0636 kcal/mol

Physical Properties
Molecular Weight: 250.298 g/mol	logS: -3.97901	SlogP: 3.27792	Reactive groups: 0

Topological Properties
Globularity: 0.029732	Sterimol/B1: 2.76924	Sterimol/B2: 3.07872	Sterimol/B3: 4.53402
Sterimol/B4: 5.69769	Sterimol/L: 14.7246

Surface and Volume Properties
Accessible surface: 487.182	Positive charged surface: 275.688	Negative charged surface: 211.494	Volume: 244.5
Hydrophobic surface: 338.111	Hydrophilic surface: 149.071

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