MMsINC Database Search


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MMsINC code: MMs03649843

Type: Neutral
Formula: C₁₃H₁₀N₂O₂

SMILES:

O=C(\C=C\c1ccncc1)c1ccc[n+]([O-])c1

InChI:

InChI=1/C13H10N2O2/c16-13(12-2-1-9-15(17)10-12)4-3-11-5-7-14-8-6-11/h1-10H/b4-3+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=64.0327 kcal/mol

Physical Properties
Molecular Weight: 226.235 g/mol	logS: -1.78052	SlogP: 1.6111	Reactive groups: 1

Topological Properties
Globularity: 4.2909e-07	Sterimol/B1: 2.09788	Sterimol/B2: 2.10251	Sterimol/B3: 3.65509
Sterimol/B4: 5.26243	Sterimol/L: 14.6508

Surface and Volume Properties
Accessible surface: 443.829	Positive charged surface: 222.806	Negative charged surface: 221.023	Volume: 216
Hydrophobic surface: 349.948	Hydrophilic surface: 93.881

Pharmacophoric Properties
Hydrogen bond donors: 0	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.