MMsINC Database Search


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MMsINC code: MMs03950132

Type: Ionized
Formula: C₁₃H₁₃N₂+

SMILES:

[NH2+]=C(N)c1ccccc1-c1ccccc1

InChI:

InChI=1/C13H12N2/c14-13(15)12-9-5-4-8-11(12)10-6-2-1-3-7-10/h1-9H,(H3,14,15)/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=35.1933 kcal/mol

Physical Properties
Molecular Weight: 197.261 g/mol	logS: -4.23975	SlogP: 0.818	Reactive groups: 0

Topological Properties
Globularity: 0.17239	Sterimol/B1: 3.29516	Sterimol/B2: 3.50127	Sterimol/B3: 4.3394
Sterimol/B4: 5.27668	Sterimol/L: 12.1868

Surface and Volume Properties
Accessible surface: 414.047	Positive charged surface: 269.989	Negative charged surface: 142.53	Volume: 209.25
Hydrophobic surface: 310.658	Hydrophilic surface: 103.389

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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Parent related molecule:

MMs03950131
TYGER-ZINC01437950