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NCID-ZINC01659983

MMsINC code: MMs02297450

Type: Tautomer
Formula: C₉H₁₂N+

SMILES:

[NH+](=C/C)/Cc1ccccc1

InChI:

InChI=1/C9H11N/c1-2-10-8-9-6-4-3-5-7-9/h2-7H,8H2,1H3/p+1/b10-2-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=30.3769 kcal/mol

MOE's Descriptors

Physical Properties
Molecular Weight: 134.202 g/mol	logS: -1.46873	SlogP: 0.6243	Reactive groups: 0

Topological Properties
Globularity: 0.0868403	Sterimol/B1: 2.9681	Sterimol/B2: 3.24915	Sterimol/B3: 3.38558
Sterimol/B4: 4.46789	Sterimol/L: 11.1797

Surface and Volume Properties
Accessible surface: 347.271	Positive charged surface: 240.487	Negative charged surface: 106.784	Volume: 156.375
Hydrophobic surface: 301.063	Hydrophilic surface: 46.208

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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Parent related molecule:

MMs02297449
NCID-ZINC01659983