MMsINC Database Search


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MMsINC code: MMs00756511

Type: Neutral
Formula: C₁₃H₁₀N₂O₂

SMILES:

O=[N+]([O-])c1cc(ccc1)\C=C\c1ncccc1

InChI:

InChI=1/C13H10N2O2/c16-15(17)13-6-3-4-11(10-13)7-8-12-5-1-2-9-14-12/h1-10H/b8-7+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=64.24 kcal/mol

Physical Properties
Molecular Weight: 226.235 g/mol	logS: -3.31717	SlogP: 3.1602	Reactive groups: 0

Topological Properties
Globularity: 4.42708e-07	Sterimol/B1: 2.09874	Sterimol/B2: 2.10123	Sterimol/B3: 3.63112
Sterimol/B4: 5.215	Sterimol/L: 15.2997

Surface and Volume Properties
Accessible surface: 450.722	Positive charged surface: 214.272	Negative charged surface: 236.45	Volume: 218.25
Hydrophobic surface: 353.466	Hydrophilic surface: 97.256

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 1	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.