MMsINC Database Search


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MMsINC code: MMs01221878

Type: Neutral
Formula: C₁₅H₁₃N₂+

SMILES:

[nH+]1c2c(cccc2)c(N)cc1-c1ccccc1

InChI:

InChI=1/C15H12N2/c16-13-10-15(11-6-2-1-3-7-11)17-14-9-5-4-8-12(13)14/h1-10H,(H2,16,17)/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=65.101 kcal/mol

Physical Properties
Molecular Weight: 221.283 g/mol	logS: -4.06509	SlogP: 2.9031	Reactive groups: 0

Topological Properties
Globularity: 0.0498188	Sterimol/B1: 3.05385	Sterimol/B2: 3.17653	Sterimol/B3: 4.0496
Sterimol/B4: 5.35863	Sterimol/L: 14.2321

Surface and Volume Properties
Accessible surface: 449.132	Positive charged surface: 263.491	Negative charged surface: 178.191	Volume: 227
Hydrophobic surface: 373.733	Hydrophilic surface: 75.399

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

MMs01221879
ENAMINE-ZINC00003271