MMsINC Database Search


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MMsINC code: MMs00408496

Type: Neutral
Formula: C₁₀H₁₀N₂O₂

SMILES:

OC=1NC(=O)c2c(cccc2)C=1NC

InChI:

InChI=1/C10H10N2O2/c1-11-8-6-4-2-3-5-7(6)9(13)12-10(8)14/h2-5,11H,1H3,(H2,12,13,14)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=50.5826 kcal/mol

Physical Properties
Molecular Weight: 190.202 g/mol	logS: -1.72176	SlogP: 0.8335	Reactive groups: 0

Topological Properties
Globularity: 0.0109108	Sterimol/B1: 2.37465	Sterimol/B2: 2.37546	Sterimol/B3: 2.89462
Sterimol/B4: 6.12146	Sterimol/L: 11.0294

Surface and Volume Properties
Accessible surface: 365.58	Positive charged surface: 252.365	Negative charged surface: 113.215	Volume: 176.625
Hydrophobic surface: 250.991	Hydrophilic surface: 114.589

Pharmacophoric Properties
Hydrogen bond donors: 3	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.