MMsINC Database Search


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MMsINC code: MMs00006822

Type: Neutral
Formula: C₈H₇NO

SMILES:

o1c2c(nc1C)cccc2

InChI:

InChI=1/C8H7NO/c1-6-9-7-4-2-3-5-8(7)10-6/h2-5H,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=23.957 kcal/mol

Physical Properties
Molecular Weight: 133.15 g/mol	logS: -2.00718	SlogP: 2.13622	Reactive groups: 0

Topological Properties
Globularity: 0.0150471	Sterimol/B1: 2.09839	Sterimol/B2: 2.5119	Sterimol/B3: 3.9556
Sterimol/B4: 3.95757	Sterimol/L: 10.3563

Surface and Volume Properties
Accessible surface: 318.497	Positive charged surface: 182.017	Negative charged surface: 136.479	Volume: 134
Hydrophobic surface: 266.817	Hydrophilic surface: 51.68

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.