MMsINC Database Search


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MMsINC code: MMs02992162

Type: Neutral
Formula: C₁₆H₁₁N₃O₅

SMILES:

o1c(c(nc1C)-c1ccc([N+](=O)[O-])cc1)-c1ccc([N+](=O)[O-])cc1

InChI:

InChI=1/C16H11N3O5/c1-10-17-15(11-2-6-13(7-3-11)18(20)21)16(24-10)12-4-8-14(9-5-12)19(22)23/h2-9H,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=105.367 kcal/mol

Physical Properties
Molecular Weight: 325.28 g/mol	logS: -6.56252	SlogP: 4.13342	Reactive groups: 0

Topological Properties
Globularity: 0.0985761	Sterimol/B1: 2.07156	Sterimol/B2: 3.09098	Sterimol/B3: 3.22508
Sterimol/B4: 11.5941	Sterimol/L: 13.4738

Surface and Volume Properties
Accessible surface: 534.503	Positive charged surface: 233.294	Negative charged surface: 301.209	Volume: 277.75
Hydrophobic surface: 337.083	Hydrophilic surface: 197.42

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.