MMsINC Database Search


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MMsINC code: MMs03320940

Type: Neutral
Formula: C₁₁H₁₀N₂O₂

SMILES:

Oc1[nH]c2c(cccc2)c1\C=N\C(=O)C

InChI:

InChI=1/C11H10N2O2/c1-7(14)12-6-9-8-4-2-3-5-10(8)13-11(9)15/h2-6,13,15H,1H3/b12-6+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=36.5167 kcal/mol

Physical Properties
Molecular Weight: 202.213 g/mol	logS: -2.11964	SlogP: 1.8389	Reactive groups: 0

Topological Properties
Globularity: 0.00868435	Sterimol/B1: 2.34928	Sterimol/B2: 2.39942	Sterimol/B3: 3.89506
Sterimol/B4: 4.39541	Sterimol/L: 13.7804

Surface and Volume Properties
Accessible surface: 404.135	Positive charged surface: 229.608	Negative charged surface: 169.224	Volume: 190.625
Hydrophobic surface: 278.172	Hydrophilic surface: 125.963

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 3	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.