MMsINC Database Search


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MMsINC code: MMs01742757

Type: Neutral
Formula: C₉H₈N₂O₃

SMILES:

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

InChI:

InChI=1/C9H8N2O3/c1-10-8(12)11-6-4-2-3-5-7(6)14-9(11)13/h2-5H,1H3,(H,10,12)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=17.3888 kcal/mol

Physical Properties
Molecular Weight: 192.174 g/mol	logS: -2.2849	SlogP: 1.3448	Reactive groups: 0

Topological Properties
Globularity: 0.00890378	Sterimol/B1: 2.37386	Sterimol/B2: 2.37613	Sterimol/B3: 3.35828
Sterimol/B4: 4.82392	Sterimol/L: 12.5292

Surface and Volume Properties
Accessible surface: 362.821	Positive charged surface: 232.023	Negative charged surface: 130.798	Volume: 166.375
Hydrophobic surface: 256.903	Hydrophilic surface: 105.918

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.