MMsINC Database Search


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MMsINC code: MMs00119801

Type: Neutral
Formula: C₁₂H₁₀N₂O₃

SMILES:

O=C(n1cc(c2c1cccc2)\C=C\[N+](=O)[O-])C

InChI:

InChI=1/C12H10N2O3/c1-9(15)13-8-10(6-7-14(16)17)11-4-2-3-5-12(11)13/h2-8H,1H3/b7-6+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=58.2677 kcal/mol

Physical Properties
Molecular Weight: 230.223 g/mol	logS: -2.9703	SlogP: 2.5488	Reactive groups: 1

Topological Properties
Globularity: 0.00875967	Sterimol/B1: 2.31073	Sterimol/B2: 2.37403	Sterimol/B3: 2.37608
Sterimol/B4: 8.98949	Sterimol/L: 12.9569

Surface and Volume Properties
Accessible surface: 427.009	Positive charged surface: 184.077	Negative charged surface: 237.919	Volume: 210.75
Hydrophobic surface: 292.19	Hydrophilic surface: 134.819

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.