MMsINC Database Search


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MMsINC code: MMs02391827

Type: Neutral
Formula: C₁₃H₁₃N₂+

SMILES:

[n+]1(ccccc1\C=C/c1ncccc1)C

InChI:

InChI=1/C13H13N2/c1-15-11-5-3-7-13(15)9-8-12-6-2-4-10-14-12/h2-11H,1H3/q+1/b9-8-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=71.7206 kcal/mol

Physical Properties
Molecular Weight: 197.261 g/mol	logS: -1.29134	SlogP: 2.4357	Reactive groups: 0

Topological Properties
Globularity: 0.290259	Sterimol/B1: 2.26279	Sterimol/B2: 3.54945	Sterimol/B3: 5.33776
Sterimol/B4: 5.79751	Sterimol/L: 10.9816

Surface and Volume Properties
Accessible surface: 403.04	Positive charged surface: 285.288	Negative charged surface: 117.753	Volume: 211
Hydrophobic surface: 367.71	Hydrophilic surface: 35.33

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: no related molecules available.