MMsINC Database Search


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MMsINC code: MMs02231716

Type: Neutral
Formula: C₁₂H₁₇N₂O₃+

SMILES:

O=C(CC[N+](C)(C)C)c1ccc([N+](=O)[O-])cc1

InChI:

InChI=1/C12H17N2O3/c1-14(2,3)9-8-12(15)10-4-6-11(7-5-10)13(16)17/h4-7H,8-9H2,1-3H3/q+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=79.0148 kcal/mol

Physical Properties
Molecular Weight: 237.279 g/mol	logS: -2.12945	SlogP: 1.8738	Reactive groups: 0

Topological Properties
Globularity: 0.0530214	Sterimol/B1: 2.37519	Sterimol/B2: 2.82627	Sterimol/B3: 4.77394
Sterimol/B4: 5.02413	Sterimol/L: 15.3017

Surface and Volume Properties
Accessible surface: 456.091	Positive charged surface: 291.971	Negative charged surface: 164.121	Volume: 229.5
Hydrophobic surface: 286.505	Hydrophilic surface: 169.586

Pharmacophoric Properties
Hydrogen bond donors: 0	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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Ions/Tautomers related molecules: no related molecules available.