MMsINC Database Search


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MMsINC code: MMs03196839

Type: Neutral
Formula: C₁₆H₁₂N₄O₃

SMILES:

O(CC)c1ccccc1Nc1cc(C#N)c(cc1[N+](=O)[O-])C#N

InChI:

InChI=1/C16H12N4O3/c1-2-23-16-6-4-3-5-13(16)19-14-7-11(9-17)12(10-18)8-15(14)20(21)22/h3-8,19H,2H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=110.244 kcal/mol

Physical Properties
Molecular Weight: 308.297 g/mol	logS: -4.87488	SlogP: 3.48047	Reactive groups: 0

Topological Properties
Globularity: 0.133321	Sterimol/B1: 2.25407	Sterimol/B2: 4.37623	Sterimol/B3: 5.1452
Sterimol/B4: 7.312	Sterimol/L: 15.9588

Surface and Volume Properties
Accessible surface: 536.989	Positive charged surface: 273.851	Negative charged surface: 263.138	Volume: 280.625
Hydrophobic surface: 293.581	Hydrophilic surface: 243.408

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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.