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MMsINC code: MMs00802735

Type: Neutral
Formula: C₁₅H₁₈N₄O₂S

SMILES:

S(c1cc(N2CCCCC2)ccc1[N+](=O)[O-])c1nccn1C

InChI:

InChI=1/C15H18N4O2S/c1-17-10-7-16-15(17)22-14-11-12(5-6-13(14)19(20)21)18-8-3-2-4-9-18/h5-7,10-11H,2-4,8-9H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=117.646 kcal/mol

Physical Properties
Molecular Weight: 318.401 g/mol	logS: -4.8019	SlogP: 3.829	Reactive groups: 0

Topological Properties
Globularity: 0.0923788	Sterimol/B1: 2.36257	Sterimol/B2: 2.7841	Sterimol/B3: 5.42654
Sterimol/B4: 7.111	Sterimol/L: 15.1981

Surface and Volume Properties
Accessible surface: 545.027	Positive charged surface: 370.947	Negative charged surface: 174.08	Volume: 291.375
Hydrophobic surface: 440.127	Hydrophilic surface: 104.9

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 1	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.