MMsINC Database Search


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MMsINC code: MMs00021978

Type: Neutral
Formula: C₉H₇NO₂

SMILES:

O=C1c2cc(ccc2NC1=O)C

InChI:

InChI=1/C9H7NO2/c1-5-2-3-7-6(4-5)8(11)9(12)10-7/h2-4H,1H3,(H,10,11,12)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=46.8763 kcal/mol

Physical Properties
Molecular Weight: 161.16 g/mol	logS: -2.51464	SlogP: 1.12982	Reactive groups: 0

Topological Properties
Globularity: 0.0149343	Sterimol/B1: 2.1031	Sterimol/B2: 2.51216	Sterimol/B3: 3.89344
Sterimol/B4: 4.67004	Sterimol/L: 11.1339

Surface and Volume Properties
Accessible surface: 336.781	Positive charged surface: 180.775	Negative charged surface: 156.006	Volume: 148.625
Hydrophobic surface: 202.198	Hydrophilic surface: 134.583

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.