MMsINC Database Search


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MMsINC code: MMs00448630

Type: Neutral
Formula: C₉H₇NO₂

SMILES:

O=C1NC(=O)c2c(C1)cccc2

InChI:

InChI=1/C9H7NO2/c11-8-5-6-3-1-2-4-7(6)9(12)10-8/h1-4H,5H2,(H,10,11,12)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=23.4824 kcal/mol

Physical Properties
Molecular Weight: 161.16 g/mol	logS: -2.10219	SlogP: 0.49907	Reactive groups: 0

Topological Properties
Globularity: 0.0182318	Sterimol/B1: 2.36364	Sterimol/B2: 2.36547	Sterimol/B3: 3.21776
Sterimol/B4: 5.19789	Sterimol/L: 10.3084

Surface and Volume Properties
Accessible surface: 323.659	Positive charged surface: 177.117	Negative charged surface: 146.542	Volume: 148.125
Hydrophobic surface: 203.249	Hydrophilic surface: 120.41

Pharmacophoric Properties
Hydrogen bond donors: 1	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.