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MMsINC code: MMs02548154

Type: Neutral
Formula: C₁₄H₁₃N₂+

SMILES:

[NH3+]Cc1c2nc3c(cc2ccc1)cccc3

InChI:

InChI=1/C14H12N2/c15-9-12-6-3-5-11-8-10-4-1-2-7-13(10)16-14(11)12/h1-8H,9,15H2/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=35.1645 kcal/mol

Physical Properties
Molecular Weight: 209.272 g/mol	logS: -3.46063	SlogP: 2.3963	Reactive groups: 0

Topological Properties
Globularity: 0.020398	Sterimol/B1: 2.74058	Sterimol/B2: 2.81955	Sterimol/B3: 4.91721
Sterimol/B4: 4.97642	Sterimol/L: 12.433

Surface and Volume Properties
Accessible surface: 421.595	Positive charged surface: 263.569	Negative charged surface: 147.212	Volume: 213.375
Hydrophobic surface: 343.416	Hydrophilic surface: 78.179

Pharmacophoric Properties
Hydrogen bond donors: 0	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

MMs02548155
OAKWOOD-ZINC04240010