MMsINC Database Search


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MMsINC code: MMs03923231

Type: Neutral
Formula: C₁₅H₁₂N₂O₅

SMILES:

Oc1ccc([N+](=O)[O-])cc1\C=N/C(C(O)=O)c1ccccc1

InChI:

InChI=1/C15H12N2O5/c18-13-7-6-12(17(21)22)8-11(13)9-16-14(15(19)20)10-4-2-1-3-5-10/h1-9,14,18H,(H,19,20)/b16-9-/t14-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=128.954 kcal/mol

Physical Properties
Molecular Weight: 300.27 g/mol	logS: -3.67778	SlogP: 2.6407	Reactive groups: 0

Topological Properties
Globularity: 0.192479	Sterimol/B1: 3.0573	Sterimol/B2: 4.56399	Sterimol/B3: 5.24842
Sterimol/B4: 6.41491	Sterimol/L: 12.6883

Surface and Volume Properties
Accessible surface: 485.405	Positive charged surface: 258.77	Negative charged surface: 226.635	Volume: 261.75
Hydrophobic surface: 269.139	Hydrophilic surface: 216.266

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 4	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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

MMs03923232
SIAL-ZINC04566076