MMsINC Database Search


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MMsINC code: MMs00019385

Type: Neutral
Formula: C₉H₇NO₂

SMILES:

O1c2c(C=C(N)C1=O)cccc2

InChI:

InChI=1/C9H7NO2/c10-7-5-6-3-1-2-4-8(6)12-9(7)11/h1-5H,10H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=65.7242 kcal/mol

Physical Properties
Molecular Weight: 161.16 g/mol	logS: -2.52791	SlogP: 0.9052	Reactive groups: 0

Topological Properties
Globularity: 0.00930262	Sterimol/B1: 2.34783	Sterimol/B2: 2.42758	Sterimol/B3: 3.01353
Sterimol/B4: 4.83653	Sterimol/L: 10.824

Surface and Volume Properties
Accessible surface: 334.717	Positive charged surface: 187.294	Negative charged surface: 147.423	Volume: 148.625
Hydrophobic surface: 212.117	Hydrophilic surface: 122.6

Pharmacophoric Properties
Hydrogen bond donors: 1	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.