MMsINC Database Search


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MMsINC code: MMs02657576

Type: Neutral
Formula: C₇H₅NO₂

SMILES:

O1Cc2ncccc2C1=O

InChI:

InChI=1/C7H5NO2/c9-7-5-2-1-3-8-6(5)4-10-7/h1-3H,4H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=34.2989 kcal/mol

Physical Properties
Molecular Weight: 135.122 g/mol	logS: -0.78379	SlogP: 1.0184	Reactive groups: 0

Topological Properties
Globularity: 0.0298343	Sterimol/B1: 2.37687	Sterimol/B2: 2.38023	Sterimol/B3: 3.67254
Sterimol/B4: 3.98687	Sterimol/L: 8.9319

Surface and Volume Properties
Accessible surface: 294.103	Positive charged surface: 191.136	Negative charged surface: 102.967	Volume: 120.5
Hydrophobic surface: 187.569	Hydrophilic surface: 106.534

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	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.