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PUBCHEM-ZINC04825381

MMsINC code: MMs03175961

Type: Ionized
Formula: C₁₀H₁₃N₂+

SMILES:

[NH+](Cc1cc(ccc1)C#N)(C)C

InChI:

InChI=1/C10H12N2/c1-12(2)8-10-5-3-4-9(6-10)7-11/h3-6H,8H2,1-2H3/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=30.6379 kcal/mol

MOE's Descriptors

Physical Properties
Molecular Weight: 161.228 g/mol	logS: -1.58287	SlogP: 0.469184	Reactive groups: 0

Topological Properties
Globularity: 0.122256	Sterimol/B1: 2.91852	Sterimol/B2: 3.73715	Sterimol/B3: 4.06713
Sterimol/B4: 4.84223	Sterimol/L: 11.2686

Surface and Volume Properties
Accessible surface: 383.277	Positive charged surface: 276.951	Negative charged surface: 106.326	Volume: 181.875
Hydrophobic surface: 247.783	Hydrophilic surface: 135.494

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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Parent related molecule:

MMs03175960
PUBCHEM-ZINC04825381