MMsINC Database Search


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MMsINC code: MMs01779096

Type: Neutral
Formula: C₁₁H₁₆N₃O₃+

SMILES:

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

InChI:

InChI=1/C11H15N3O3/c1-14-8-9(3-4-10(14)7-13-17)11(16)12-5-2-6-15/h3-4,7-8,15H,2,5-6H2,1H3,(H,12,16)/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=63.1753 kcal/mol

Physical Properties
Molecular Weight: 238.267 g/mol	logS: -0.11597	SlogP: -0.2094	Reactive groups: 0

Topological Properties
Globularity: 0.0115924	Sterimol/B1: 2.37943	Sterimol/B2: 2.3843	Sterimol/B3: 2.51276
Sterimol/B4: 6.60522	Sterimol/L: 16.8

Surface and Volume Properties
Accessible surface: 485.427	Positive charged surface: 365.65	Negative charged surface: 119.777	Volume: 228.375
Hydrophobic surface: 253.106	Hydrophilic surface: 232.321

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 4	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.