MMsINC Database Search


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MMsINC code: MMs03454005

Type: Neutral
Formula: C₇H₉N₂-

SMILES:

n1ccccc1CC[NH-]

InChI:

InChI=1/C7H9N2/c8-5-4-7-3-1-2-6-9-7/h1-3,6,8H,4-5H2/q-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=29.0769 kcal/mol

Physical Properties
Molecular Weight: 121.163 g/mol	logS: -0.03044	SlogP: 0.90697	Reactive groups: 0

Topological Properties
Globularity: 0.0665939	Sterimol/B1: 2.59674	Sterimol/B2: 2.83106	Sterimol/B3: 3.36711
Sterimol/B4: 4.802	Sterimol/L: 10.9358

Surface and Volume Properties
Accessible surface: 318.292	Positive charged surface: 210.737	Negative charged surface: 107.554	Volume: 131.25
Hydrophobic surface: 252.134	Hydrophilic surface: 66.158

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 1	Acid groups: 1	Basic groups: 0
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: no related molecules available.