MMsINC Database Search


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MMsINC code: MMs00049556

Type: Neutral
Formula: C₁₃H₁₄N+

SMILES:

[NH3+]Cc1ccc(cc1)-c1ccccc1

InChI:

InChI=1/C13H13N/c14-10-11-6-8-13(9-7-11)12-4-2-1-3-5-12/h1-9H,10,14H2/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=39.1541 kcal/mol

Physical Properties
Molecular Weight: 184.262 g/mol	logS: -3.45179	SlogP: 2.3619	Reactive groups: 0

Topological Properties
Globularity: 0.053558	Sterimol/B1: 2.72753	Sterimol/B2: 3.19942	Sterimol/B3: 3.4702
Sterimol/B4: 3.68042	Sterimol/L: 14.1254

Surface and Volume Properties
Accessible surface: 420.522	Positive charged surface: 277.964	Negative charged surface: 138.261	Volume: 204.5
Hydrophobic surface: 341.382	Hydrophilic surface: 79.14

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 0	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

MMs00049557
APOLLO-ZINC01594700