MMsINC Database Search


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MMsINC code: MMs02175781

Type: Neutral
Formula: C₉H₇NO₂

SMILES:

O=C1NC(=O)c2c1c(ccc2)C

InChI:

InChI=1/C9H7NO2/c1-5-3-2-4-6-7(5)9(12)10-8(6)11/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)=21.2345 kcal/mol

Physical Properties
Molecular Weight: 161.16 g/mol	logS: -2.51464	SlogP: 0.87862	Reactive groups: 0

Topological Properties
Globularity: 0.0215775	Sterimol/B1: 2.1041	Sterimol/B2: 2.51239	Sterimol/B3: 3.01812
Sterimol/B4: 6.07082	Sterimol/L: 9.65918

Surface and Volume Properties
Accessible surface: 328.751	Positive charged surface: 181.514	Negative charged surface: 147.237	Volume: 148.5
Hydrophobic surface: 198.975	Hydrophilic surface: 129.776

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.