MMsINC Database Search


	Search \| Help \| MolPaint \| Roadmap \| Credits \| Feedback

MMsINC code: MMs02452892

Type: Neutral
Formula: C₁₅H₁₆N₃O+

SMILES:

O=C(N\N=C/Cc1ccccc1)c1ccc[n+](c1)C

InChI:

InChI=1/C15H15N3O/c1-18-11-5-8-14(12-18)15(19)17-16-10-9-13-6-3-2-4-7-13/h2-8,10-12H,9H2,1H3/p+1/b16-10-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=96.8594 kcal/mol

Physical Properties
Molecular Weight: 254.313 g/mol	logS: -2.2111	SlogP: 1.82857	Reactive groups: 0

Topological Properties
Globularity: 0.0498945	Sterimol/B1: 2.84433	Sterimol/B2: 3.90151	Sterimol/B3: 3.97885
Sterimol/B4: 4.19062	Sterimol/L: 16.5762

Surface and Volume Properties
Accessible surface: 518.231	Positive charged surface: 350.573	Negative charged surface: 167.657	Volume: 256
Hydrophobic surface: 381.292	Hydrophilic surface: 136.939

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

search links for this molecule:

Ions/Tautomers related molecules: no related molecules available.