MMsINC Database Search


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MMsINC code: MMs03789375

Type: Neutral
Formula: C₁₇H₁₄N₄O₂

SMILES:

O=[N+]([O-])c1ccc(cc1)C1n2nc(cc2-c2c(N1)cccc2)C

InChI:

InChI=1/C17H14N4O2/c1-11-10-16-14-4-2-3-5-15(14)18-17(20(16)19-11)12-6-8-13(9-7-12)21(22)23/h2-10,17-18H,1H3/t17-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=118.449 kcal/mol

Physical Properties
Molecular Weight: 306.325 g/mol	logS: -4.80766	SlogP: 3.83462	Reactive groups: 0

Topological Properties
Globularity: 0.210911	Sterimol/B1: 2.23764	Sterimol/B2: 3.51145	Sterimol/B3: 4.66106
Sterimol/B4: 10.3208	Sterimol/L: 12.6976

Surface and Volume Properties
Accessible surface: 527.908	Positive charged surface: 267.996	Negative charged surface: 259.912	Volume: 280.75
Hydrophobic surface: 402.073	Hydrophilic surface: 125.835

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 1	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.