MMsINC Database Search


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MMsINC code: MMs00454632

Type: Neutral
Formula: C₉H₁₃N₂+

SMILES:

[NH+](=C(\NC)/c1ccccc1)/C

InChI:

InChI=1/C9H12N2/c1-10-9(11-2)8-6-4-3-5-7-8/h3-7H,1-2H3,(H,10,11)/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=18.3325 kcal/mol

Physical Properties
Molecular Weight: 149.217 g/mol	logS: -1.60139	SlogP: -0.637	Reactive groups: 0

Topological Properties
Globularity: 0.112701	Sterimol/B1: 2.20042	Sterimol/B2: 2.48236	Sterimol/B3: 3.45867
Sterimol/B4: 5.27147	Sterimol/L: 10.8207

Surface and Volume Properties
Accessible surface: 370.971	Positive charged surface: 284.565	Negative charged surface: 86.4065	Volume: 167.25
Hydrophobic surface: 282.297	Hydrophilic surface: 88.674

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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Ions/Tautomers related molecules

MMs00454633
AURORAFEINCHEMIE-ZINC02552397