MMsINC Database Search


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MMsINC code: MMs00000439

Type: Neutral
Formula: C₉H₉N

SMILES:

[nH]1c2c(cc1)c(ccc2)C

InChI:

InChI=1/C9H9N/c1-7-3-2-4-9-8(7)5-6-10-9/h2-6,10H,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=24.4537 kcal/mol

Physical Properties
Molecular Weight: 131.178 g/mol	logS: -2.1487	SlogP: 2.47632	Reactive groups: 0

Topological Properties
Globularity: 0.0221204	Sterimol/B1: 2.10486	Sterimol/B2: 2.51223	Sterimol/B3: 2.57981
Sterimol/B4: 6.06907	Sterimol/L: 9.23433

Surface and Volume Properties
Accessible surface: 319.643	Positive charged surface: 177.217	Negative charged surface: 137.138	Volume: 141.375
Hydrophobic surface: 265.881	Hydrophilic surface: 53.762

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.