MMsINC Database Search


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MMsINC code: MMs00602454

Type: Neutral
Formula: C₁₆H₁₁N₃O₄

SMILES:

o1c(ccc1[N+](=O)[O-])\C=N\NC(=O)c1c2c(ccc1)cccc2

InChI:

InChI=1/C16H11N3O4/c20-16(14-7-3-5-11-4-1-2-6-13(11)14)18-17-10-12-8-9-15(23-12)19(21)22/h1-10H,(H,18,20)/b17-10+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=133.671 kcal/mol

Physical Properties
Molecular Weight: 309.281 g/mol	logS: -6.26909	SlogP: 3.1049	Reactive groups: 0

Topological Properties
Globularity: 0.000379124	Sterimol/B1: 2.13238	Sterimol/B2: 2.27124	Sterimol/B3: 3.13712
Sterimol/B4: 6.94059	Sterimol/L: 17.5461

Surface and Volume Properties
Accessible surface: 552.765	Positive charged surface: 249.795	Negative charged surface: 291.899	Volume: 273.625
Hydrophobic surface: 364.494	Hydrophilic surface: 188.271

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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.