MMsINC Database Search


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MMsINC code: MMs00008151

Type: Neutral
Formula: C₈H₇N

SMILES:

[nH]1c2c(cccc2)cc1

InChI:

InChI=1/C8H7N/c1-2-4-8-7(3-1)5-6-9-8/h1-6,9H

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=20.5202 kcal/mol

Physical Properties
Molecular Weight: 117.151 g/mol	logS: -1.67478	SlogP: 2.1679	Reactive groups: 0

Topological Properties
Globularity: 1.94215e-07	Sterimol/B1: 2.097	Sterimol/B2: 2.09873	Sterimol/B3: 3.24588
Sterimol/B4: 4.66844	Sterimol/L: 9.53283

Surface and Volume Properties
Accessible surface: 298.345	Positive charged surface: 155.294	Negative charged surface: 137.207	Volume: 124.625
Hydrophobic surface: 244.932	Hydrophilic surface: 53.413

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.