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MMsINC code: MMs02865365

Type: Neutral
Formula: C₁₄H₁₂N₆O₂S

SMILES:

s1c(-c2nc(ncc2)Nc2cc([N+](=O)[O-])ccc2)c(nc1N)C

InChI:

InChI=1/C14H12N6O2S/c1-8-12(23-13(15)17-8)11-5-6-16-14(19-11)18-9-3-2-4-10(7-9)20(21)22/h2-7H,1H3,(H2,15,17)(H,16,18,19)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=53.5934 kcal/mol

Physical Properties
Molecular Weight: 328.356 g/mol	logS: -5.16965	SlogP: 3.14252	Reactive groups: 0

Topological Properties
Globularity: 0.02111	Sterimol/B1: 2.20701	Sterimol/B2: 2.63182	Sterimol/B3: 3.32639
Sterimol/B4: 6.63127	Sterimol/L: 17.0511

Surface and Volume Properties
Accessible surface: 534.187	Positive charged surface: 291.665	Negative charged surface: 242.522	Volume: 278.625
Hydrophobic surface: 322.479	Hydrophilic surface: 211.708

Pharmacophoric Properties
Hydrogen bond donors: 2	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.