MMsINC Database Search


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MMsINC code: MMs02205713

Type: Neutral
Formula: C₁₂H₈N₂O₃

SMILES:

O=C1N(c2c3c1cccc3c([N+](=O)[O-])cc2)C

InChI:

InChI=1/C12H8N2O3/c1-13-10-6-5-9(14(16)17)7-3-2-4-8(11(7)10)12(13)15/h2-6H,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=83.8813 kcal/mol

Physical Properties
Molecular Weight: 228.207 g/mol	logS: -4.27149	SlogP: 2.338	Reactive groups: 0

Topological Properties
Globularity: 0.0106861	Sterimol/B1: 2.10055	Sterimol/B2: 2.51323	Sterimol/B3: 4.01259
Sterimol/B4: 5.89345	Sterimol/L: 11.6141

Surface and Volume Properties
Accessible surface: 392.718	Positive charged surface: 197.977	Negative charged surface: 183.921	Volume: 199.75
Hydrophobic surface: 275.272	Hydrophilic surface: 117.446

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.