MMsINC Database Search


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MMsINC code: MMs02190392

Type: Neutral
Formula: C₁₆H₁₁N₃O₃

SMILES:

O=C(Nc1cc2c(nc1)cccc2)c1ccccc1[N+](=O)[O-]

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=106.39 kcal/mol

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

Topological Properties
Globularity: 0.0786218	Sterimol/B1: 2.45364	Sterimol/B2: 3.52818	Sterimol/B3: 4.69369
Sterimol/B4: 4.75274	Sterimol/L: 16.3141

Surface and Volume Properties
Accessible surface: 504.695	Positive charged surface: 256.751	Negative charged surface: 242.203	Volume: 261.625
Hydrophobic surface: 385.486	Hydrophilic surface: 119.209

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.