MMsINC Database Search


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MMsINC code: MMs00076913

Type: Neutral
Formula: C₁₄H₁₃N₂+

SMILES:

[nH+]1c2c([nH]c1Cc1ccccc1)cccc2

InChI:

InChI=1/C14H12N2/c1-2-6-11(7-3-1)10-14-15-12-8-4-5-9-13(12)16-14/h1-9H,10H2,(H,15,16)/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=40.5453 kcal/mol

Physical Properties
Molecular Weight: 209.272 g/mol	logS: -3.41494	SlogP: 2.57277	Reactive groups: 0

Topological Properties
Globularity: 0.0884324	Sterimol/B1: 3.13179	Sterimol/B2: 3.64654	Sterimol/B3: 3.6486
Sterimol/B4: 5.005	Sterimol/L: 13.803

Surface and Volume Properties
Accessible surface: 441.113	Positive charged surface: 281.436	Negative charged surface: 159.677	Volume: 219.25
Hydrophobic surface: 379.782	Hydrophilic surface: 61.331

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 0	Acid groups: 0	Basic groups: 2
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

MMs00076914
ASINEX-ZINC00113392