MMsINC Database Search


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MMsINC code: MMs00004696

Type: Neutral
Formula: C₈H₇NO

SMILES:

Oc1c2c([nH]cc2)ccc1

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=26.4742 kcal/mol

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

Topological Properties
Globularity: 0.00888635	Sterimol/B1: 2.15151	Sterimol/B2: 2.21172	Sterimol/B3: 3.09589
Sterimol/B4: 5.34417	Sterimol/L: 9.64175

Surface and Volume Properties
Accessible surface: 309.33	Positive charged surface: 170.473	Negative charged surface: 133.046	Volume: 130.75
Hydrophobic surface: 208.893	Hydrophilic surface: 100.437

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.