MMsINC Database Search


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MMsINC code: MMs02656725

Type: Neutral
Formula: C₁₂H₁₁N₂O+

SMILES:

O=C(N)c1ccc[n+](c1)-c1ccccc1

InChI:

InChI=1/C12H10N2O/c13-12(15)10-5-4-8-14(9-10)11-6-2-1-3-7-11/h1-9H,(H-,13,15)/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=66.4313 kcal/mol

Physical Properties
Molecular Weight: 199.233 g/mol	logS: -2.07234	SlogP: 1.0622	Reactive groups: 0

Topological Properties
Globularity: 0.0252232	Sterimol/B1: 2.51546	Sterimol/B2: 2.71701	Sterimol/B3: 3.30137
Sterimol/B4: 5.40567	Sterimol/L: 13.1197

Surface and Volume Properties
Accessible surface: 404.454	Positive charged surface: 241.249	Negative charged surface: 163.205	Volume: 197.625
Hydrophobic surface: 270.49	Hydrophilic surface: 133.964

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