MMsINC Database Search


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MMsINC code: MMs02146182

Type: Ionized
Formula: C₁₃H₁₈N₃O₂+

SMILES:

O(N=C1CC[NH+](CC1)C)C(=O)Nc1ccccc1

InChI:

InChI=1/C13H17N3O2/c1-16-9-7-12(8-10-16)15-18-13(17)14-11-5-3-2-4-6-11/h2-6H,7-10H2,1H3,(H,14,17)/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=40.2284 kcal/mol

Physical Properties
Molecular Weight: 248.306 g/mol	logS: -1.89648	SlogP: 0.8996	Reactive groups: 0

Topological Properties
Globularity: 0.0378705	Sterimol/B1: 2.48627	Sterimol/B2: 2.96666	Sterimol/B3: 4.56116
Sterimol/B4: 4.86947	Sterimol/L: 16.9528

Surface and Volume Properties
Accessible surface: 507.979	Positive charged surface: 363.689	Negative charged surface: 144.291	Volume: 250.25
Hydrophobic surface: 386.767	Hydrophilic surface: 121.212

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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:

MMs02146181
MAYBRIDGE-ZINC00171161