MMsINC Database Search


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MMsINC code: MMs00126505

Type: Neutral
Formula: C₁₅H₁₂N₂O₅

SMILES:

O1c2c(NC1c1ccc(cc1)C(OC)=O)cc([N+](=O)[O-])cc2

InChI:

InChI=1/C15H12N2O5/c1-21-15(18)10-4-2-9(3-5-10)14-16-12-8-11(17(19)20)6-7-13(12)22-14/h2-8,14,16H,1H3/t14-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=91.4681 kcal/mol

Physical Properties
Molecular Weight: 300.27 g/mol	logS: -4.20115	SlogP: 2.98	Reactive groups: 0

Topological Properties
Globularity: 0.0638314	Sterimol/B1: 2.57138	Sterimol/B2: 3.72441	Sterimol/B3: 3.95133
Sterimol/B4: 6.53525	Sterimol/L: 16.6574

Surface and Volume Properties
Accessible surface: 522.761	Positive charged surface: 289.682	Negative charged surface: 233.078	Volume: 261
Hydrophobic surface: 359.729	Hydrophilic surface: 163.032

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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: no related molecules available.