MMsINC Database Search


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MMsINC code: MMs00711813

Type: Ionized
Formula: C₁₂H₁₉N₂O₃+

SMILES:

Oc1ccc([N+](=O)[O-])cc1C[NH+](CCCC)C

InChI:

InChI=1/C12H18N2O3/c1-3-4-7-13(2)9-10-8-11(14(16)17)5-6-12(10)15/h5-6,8,15H,3-4,7,9H2,1-2H3/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=33.467 kcal/mol

Physical Properties
Molecular Weight: 239.295 g/mol	logS: -2.70442	SlogP: 1.3816	Reactive groups: 0

Topological Properties
Globularity: 0.0621124	Sterimol/B1: 3.10543	Sterimol/B2: 3.7639	Sterimol/B3: 3.85344
Sterimol/B4: 4.55134	Sterimol/L: 16.3207

Surface and Volume Properties
Accessible surface: 481.641	Positive charged surface: 320.695	Negative charged surface: 160.946	Volume: 238.25
Hydrophobic surface: 320.504	Hydrophilic surface: 161.137

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 1	Acid groups: 0	Basic groups: 1
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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Parent related molecule:

MMs00711812
CHEMBRIDGE-ZINC02498733