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MMsINC code: MMs03254919

Type: Neutral
Formula: C₁₇H₁₈N₆O₃

SMILES:

O(CC)c1ccc(Nc2nc(nc(C)c2[N+](=O)[O-])-n2ccnc2C)cc1

InChI:

InChI=1/C17H18N6O3/c1-4-26-14-7-5-13(6-8-14)20-16-15(23(24)25)11(2)19-17(21-16)22-10-9-18-12(22)3/h5-10H,4H2,1-3H3,(H,19,20,21)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=94.8442 kcal/mol

Physical Properties
Molecular Weight: 354.37 g/mol	logS: -4.61665	SlogP: 3.32964	Reactive groups: 0

Topological Properties
Globularity: 0.0241517	Sterimol/B1: 2.76585	Sterimol/B2: 3.06532	Sterimol/B3: 5.5409
Sterimol/B4: 6.88478	Sterimol/L: 16.6442

Surface and Volume Properties
Accessible surface: 603.443	Positive charged surface: 369.503	Negative charged surface: 233.94	Volume: 323.25
Hydrophobic surface: 432.12	Hydrophilic surface: 171.323

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 4	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.