MMsINC Database Search


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MMsINC code: MMs02480310

Type: Neutral
Formula: C₁₁H₁₀N₂O₂

SMILES:

O=C/1Nc2c(cccc2)\C\1=C\C(=N/O)\C

InChI:

InChI=1/C11H10N2O2/c1-7(13-15)6-9-8-4-2-3-5-10(8)12-11(9)14/h2-6,15H,1H3,(H,12,14)/b9-6-,13-7+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=86.3446 kcal/mol

Physical Properties
Molecular Weight: 202.213 g/mol	logS: -2.37871	SlogP: 1.8722	Reactive groups: 0

Topological Properties
Globularity: 0.0117796	Sterimol/B1: 2.36517	Sterimol/B2: 2.53106	Sterimol/B3: 2.61079
Sterimol/B4: 5.51538	Sterimol/L: 12.6271

Surface and Volume Properties
Accessible surface: 397.458	Positive charged surface: 237.835	Negative charged surface: 159.623	Volume: 189.625
Hydrophobic surface: 271.007	Hydrophilic surface: 126.451

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.