MMsINC Database Search


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MMsINC code: MMs02703930

Type: Neutral
Formula: C₁₃H₁₂N₂O₃

SMILES:

o1c(C)c(cc1C)\C=N\c1cc([N+](=O)[O-])ccc1

InChI:

InChI=1/C13H12N2O3/c1-9-6-11(10(2)18-9)8-14-12-4-3-5-13(7-12)15(16)17/h3-8H,1-2H3/b14-8+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=55.5133 kcal/mol

Physical Properties
Molecular Weight: 244.25 g/mol	logS: -4.32528	SlogP: 3.55524	Reactive groups: 0

Topological Properties
Globularity: 0.0397576	Sterimol/B1: 2.61312	Sterimol/B2: 3.55789	Sterimol/B3: 3.7336
Sterimol/B4: 4.86523	Sterimol/L: 15.6883

Surface and Volume Properties
Accessible surface: 475.773	Positive charged surface: 236.681	Negative charged surface: 239.092	Volume: 228.375
Hydrophobic surface: 369.256	Hydrophilic surface: 106.517

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.