MMsINC Database Search


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MMsINC code: MMs02263026

Type: Neutral
Formula: C₁₂H₁₅N₂+

SMILES:

[NH2+](Cc1c2c(ccc1)ccnc2C)C

InChI:

InChI=1/C12H14N2/c1-9-12-10(6-7-14-9)4-3-5-11(12)8-13-2/h3-7,13H,8H2,1-2H3/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=46.7877 kcal/mol

Physical Properties
Molecular Weight: 187.266 g/mol	logS: -2.03412	SlogP: 1.50282	Reactive groups: 0

Topological Properties
Globularity: 0.0308946	Sterimol/B1: 2.38796	Sterimol/B2: 2.38924	Sterimol/B3: 2.47114
Sterimol/B4: 7.91699	Sterimol/L: 12.5113

Surface and Volume Properties
Accessible surface: 410.904	Positive charged surface: 296.871	Negative charged surface: 103.055	Volume: 205.875
Hydrophobic surface: 344.125	Hydrophilic surface: 66.779

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

MMs02263027
NCID-ZINC01612759