MMsINC Database Search


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MMsINC code: MMs02271082

Type: Neutral
Formula: C₁₂H₁₀N₂O₃

SMILES:

o1c2c(nc1C1CCC(=O)NC1=O)cccc2

InChI:

InChI=1/C12H10N2O3/c15-10-6-5-7(11(16)14-10)12-13-8-3-1-2-4-9(8)17-12/h1-4,7H,5-6H2,(H,14,15,16)/t7-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=21.1235 kcal/mol

Physical Properties
Molecular Weight: 230.223 g/mol	logS: -2.54871	SlogP: 1.348	Reactive groups: 0

Topological Properties
Globularity: 0.0879377	Sterimol/B1: 3.2292	Sterimol/B2: 3.41523	Sterimol/B3: 3.73752
Sterimol/B4: 4.17442	Sterimol/L: 13.9761

Surface and Volume Properties
Accessible surface: 425.225	Positive charged surface: 238.646	Negative charged surface: 186.579	Volume: 202.75
Hydrophobic surface: 275.581	Hydrophilic surface: 149.644

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.