MMsINC Database Search


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MMsINC code: MMs01900625

Type: Neutral
Formula: C₁₀H₁₃N₂O₃+

SMILES:

O(C(=O)c1ccc([n+](c1)C)\C=N\O)CC

InChI:

InChI=1/C10H12N2O3/c1-3-15-10(13)8-4-5-9(6-11-14)12(2)7-8/h4-7H,3H2,1-2H3/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=66.0589 kcal/mol

Physical Properties
Molecular Weight: 209.225 g/mol	logS: -0.67955	SlogP: 0.8551	Reactive groups: 0

Topological Properties
Globularity: 0.0137009	Sterimol/B1: 2.37574	Sterimol/B2: 2.5096	Sterimol/B3: 3.36947
Sterimol/B4: 5.4279	Sterimol/L: 14.8634

Surface and Volume Properties
Accessible surface: 438.655	Positive charged surface: 317.767	Negative charged surface: 120.888	Volume: 201.375
Hydrophobic surface: 242.323	Hydrophilic surface: 196.332

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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.