MMsINC Database Search


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MMsINC code: MMs00008186

Type: Neutral
Formula: C₉H₇N

SMILES:

n1cc2c(cccc2)cc1

InChI:

InChI=1/C9H7N/c1-2-4-9-7-10-6-5-8(9)3-1/h1-7H

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=35.3432 kcal/mol

Physical Properties
Molecular Weight: 129.162 g/mol	logS: -2.00462	SlogP: 2.2348	Reactive groups: 0

Topological Properties
Globularity: 2.56849e-07	Sterimol/B1: 2.097	Sterimol/B2: 2.09873	Sterimol/B3: 3.09578
Sterimol/B4: 5.10424	Sterimol/L: 9.88999

Surface and Volume Properties
Accessible surface: 306.382	Positive charged surface: 188.661	Negative charged surface: 106.65	Volume: 137.375
Hydrophobic surface: 292.079	Hydrophilic surface: 14.303

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.