MMsINC Database Search


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MMsINC code: MMs00011277

Type: Neutral
Formula: C₈H₉N

SMILES:

N(=C\c1ccccc1)/C

InChI:

InChI=1/C8H9N/c1-9-7-8-5-3-2-4-6-8/h2-7H,1H3/b9-7+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=30.0751 kcal/mol

Physical Properties
Molecular Weight: 119.167 g/mol	logS: -1.48576	SlogP: 1.7353	Reactive groups: 0

Topological Properties
Globularity: 0.0133093	Sterimol/B1: 2.37478	Sterimol/B2: 2.37561	Sterimol/B3: 3.6609
Sterimol/B4: 3.97723	Sterimol/L: 11.0364

Surface and Volume Properties
Accessible surface: 327.101	Positive charged surface: 227.047	Negative charged surface: 100.054	Volume: 138.25
Hydrophobic surface: 302.686	Hydrophilic surface: 24.415

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 1	Acid groups: 0	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.