MMsINC Database Search


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MMsINC code: MMs00598280

Type: Neutral
Formula: C₁₆H₁₁N₃O₃

SMILES:

O=C(Nc1c2ncccc2ccc1)c1ccc([N+](=O)[O-])cc1

InChI:

InChI=1/C16H11N3O3/c20-16(12-6-8-13(9-7-12)19(21)22)18-14-5-1-3-11-4-2-10-17-15(11)14/h1-10H,(H,18,20)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=105.903 kcal/mol

Physical Properties
Molecular Weight: 293.282 g/mol	logS: -4.73364	SlogP: 3.3953	Reactive groups: 0

Topological Properties
Globularity: 0.0102136	Sterimol/B1: 2.11412	Sterimol/B2: 2.54116	Sterimol/B3: 2.96369
Sterimol/B4: 7.39743	Sterimol/L: 16.4533

Surface and Volume Properties
Accessible surface: 501.874	Positive charged surface: 246.147	Negative charged surface: 250.23	Volume: 262
Hydrophobic surface: 372.969	Hydrophilic surface: 128.905

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.