MMsINC Database Search


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MMsINC code: MMs00004600

Type: Neutral
Formula: C₉H₁₁N₂+

SMILES:

[NH3+]Cc1c2c([nH]c1)cccc2

InChI:

InChI=1/C9H10N2/c10-5-7-6-11-9-4-2-1-3-8(7)9/h1-4,6,11H,5,10H2/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=10.6849 kcal/mol

Physical Properties
Molecular Weight: 147.201 g/mol	logS: -1.31531	SlogP: 1.1762	Reactive groups: 0

Topological Properties
Globularity: 0.0653104	Sterimol/B1: 2.49168	Sterimol/B2: 2.57439	Sterimol/B3: 2.70599
Sterimol/B4: 5.95378	Sterimol/L: 10.6916

Surface and Volume Properties
Accessible surface: 340.405	Positive charged surface: 237.357	Negative charged surface: 99.4218	Volume: 155.125
Hydrophobic surface: 217.227	Hydrophilic surface: 123.178

Pharmacophoric Properties
Hydrogen bond donors: 1	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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Ions/Tautomers related molecules

MMs00004601
ACROSORGANICS-ZINC00152322