MMsINC Database Search


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MMsINC code: MMs01331410

Type: Neutral
Formula: C₁₃H₁₄N₃O₃+

SMILES:

o1cccc1CNC(=O)C[n+]1cc(ccc1)C(=O)N

InChI:

InChI=1/C13H13N3O3/c14-13(18)10-3-1-5-16(8-10)9-12(17)15-7-11-4-2-6-19-11/h1-6,8H,7,9H2,(H2-,14,15,17,18)/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=47.2085 kcal/mol

Physical Properties
Molecular Weight: 260.273 g/mol	logS: -1.94052	SlogP: 0.5152	Reactive groups: 0

Topological Properties
Globularity: 0.0358986	Sterimol/B1: 2.44669	Sterimol/B2: 3.01743	Sterimol/B3: 3.50895
Sterimol/B4: 6.39071	Sterimol/L: 16.4171

Surface and Volume Properties
Accessible surface: 497.613	Positive charged surface: 311.188	Negative charged surface: 186.425	Volume: 242.625
Hydrophobic surface: 304.655	Hydrophilic surface: 192.958

Pharmacophoric Properties
Hydrogen bond donors: 2	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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Ions/Tautomers related molecules: no related molecules available.