MMsINC Database Search


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MMsINC code: MMs03378445

Type: Neutral
Formula: C₁₄H₁₃N₂+

SMILES:

[n+]1(c2c(cc3c1cccc3)c(N)ccc2)C

InChI:

InChI=1/C14H12N2/c1-16-13-7-3-2-5-10(13)9-11-12(15)6-4-8-14(11)16/h2-9,15H,1H3/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=94.0081 kcal/mol

Physical Properties
Molecular Weight: 209.272 g/mol	logS: -3.4106	SlogP: 2.7589	Reactive groups: 0

Topological Properties
Globularity: 0.00776416	Sterimol/B1: 2.01617	Sterimol/B2: 2.10971	Sterimol/B3: 2.51325
Sterimol/B4: 7.18398	Sterimol/L: 12.3164

Surface and Volume Properties
Accessible surface: 406.814	Positive charged surface: 253.101	Negative charged surface: 143.092	Volume: 212.75
Hydrophobic surface: 321.191	Hydrophilic surface: 85.623

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: no related molecules available.