MMsINC Database Search


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MMsINC code: MMs01243541

Type: Neutral
Formula: C₁₂H₁₀N₂O₂

SMILES:

Oc1ccc2c(cccc2)c1\C=N\NC=O

InChI:

InChI=1/C12H10N2O2/c15-8-14-13-7-11-10-4-2-1-3-9(10)5-6-12(11)16/h1-8,16H,(H,14,15)/b13-7+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=71.2873 kcal/mol

Physical Properties
Molecular Weight: 214.224 g/mol	logS: -3.18246	SlogP: 1.6253	Reactive groups: 0

Topological Properties
Globularity: 0.00292574	Sterimol/B1: 2.1103	Sterimol/B2: 2.21806	Sterimol/B3: 3.42222
Sterimol/B4: 6.31005	Sterimol/L: 13.8736

Surface and Volume Properties
Accessible surface: 417.867	Positive charged surface: 239.09	Negative charged surface: 167.706	Volume: 202.875
Hydrophobic surface: 265.341	Hydrophilic surface: 152.526

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.