MMsINC Database Search


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MMsINC code: MMs03916727

Type: Neutral
Formula: C₈H₈N-

SMILES:

N(Cc1ccccc1)=[CH-]

InChI:

InChI=1/C8H8N/c1-9-7-8-5-3-2-4-6-8/h1-6H,7H2/q-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=29.1436 kcal/mol

Physical Properties
Molecular Weight: 118.159 g/mol	logS: -1.56018	SlogP: 2.0306	Reactive groups: 0

Topological Properties
Globularity: 0.0638492	Sterimol/B1: 1.85	Sterimol/B2: 3.55344	Sterimol/B3: 3.6815
Sterimol/B4: 4.08674	Sterimol/L: 10.1004

Surface and Volume Properties
Accessible surface: 314.381	Positive charged surface: 136.747	Negative charged surface: 177.633	Volume: 133.5
Hydrophobic surface: 231.493	Hydrophilic surface: 82.888

Pharmacophoric Properties
Hydrogen bond donors: 0	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.