MMsINC Database Search


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MMsINC code: MMs02337275

Type: Neutral
Formula: C₁₀H₉N

SMILES:

[nH]1cccc1C=C1C=CC=C1

InChI:

InChI=1/C10H9N/c1-2-5-9(4-1)8-10-6-3-7-11-10/h1-8,11H

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=66.5263 kcal/mol

Physical Properties
Molecular Weight: 143.189 g/mol	logS: -1.63047	SlogP: 2.5241	Reactive groups: 0

Topological Properties
Globularity: 0.00952579	Sterimol/B1: 2.20755	Sterimol/B2: 2.48543	Sterimol/B3: 3.62307
Sterimol/B4: 3.73811	Sterimol/L: 11.8807

Surface and Volume Properties
Accessible surface: 340.027	Positive charged surface: 166.009	Negative charged surface: 169.266	Volume: 153.875
Hydrophobic surface: 306.384	Hydrophilic surface: 33.643

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