MMsINC Database Search


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MMsINC code: MMs00007482

Type: Neutral
Formula: C₈H₇NO

SMILES:

Oc1cc2c([nH]cc2)cc1

InChI:

InChI=1/C8H7NO/c10-7-1-2-8-6(5-7)3-4-9-8/h1-5,9-10H

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=21.7076 kcal/mol

Physical Properties
Molecular Weight: 133.15 g/mol	logS: -1.31283	SlogP: 1.8735	Reactive groups: 0

Topological Properties
Globularity: 0.00753227	Sterimol/B1: 2.14178	Sterimol/B2: 2.24261	Sterimol/B3: 3.08682
Sterimol/B4: 4.83614	Sterimol/L: 10.1908

Surface and Volume Properties
Accessible surface: 309.2	Positive charged surface: 170.645	Negative charged surface: 132.744	Volume: 131.125
Hydrophobic surface: 204.824	Hydrophilic surface: 104.376

Pharmacophoric Properties
Hydrogen bond donors: 2	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.