MMsINC Database Search


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MMsINC code: MMs00112619

Type: Neutral
Formula: C₁₂H₁₂N₃O+

SMILES:

O=C(N)c1ccc[n+](c1)Cc1ncccc1

InChI:

InChI=1/C12H11N3O/c13-12(16)10-4-3-7-15(8-10)9-11-5-1-2-6-14-11/h1-8H,9H2,(H-,13,16)/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=53.4659 kcal/mol

Physical Properties
Molecular Weight: 214.248 g/mol	logS: -0.91116	SlogP: 0.7827	Reactive groups: 0

Topological Properties
Globularity: 0.145546	Sterimol/B1: 3.08186	Sterimol/B2: 3.24778	Sterimol/B3: 4.06694
Sterimol/B4: 5.78418	Sterimol/L: 12.521

Surface and Volume Properties
Accessible surface: 430.885	Positive charged surface: 294.236	Negative charged surface: 136.649	Volume: 209.625
Hydrophobic surface: 291.061	Hydrophilic surface: 139.824

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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Ions/Tautomers related molecules: no related molecules available.