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MMsINC code: MMs03191918

Type: Neutral
Formula: C₁₄H₁₄N₄O₃S

SMILES:

S=C(Nc1ccc([N+](=O)[O-])cc1OC)Nc1ncc(cc1)C

InChI:

InChI=1/C14H14N4O3S/c1-9-3-6-13(15-8-9)17-14(22)16-11-5-4-10(18(19)20)7-12(11)21-2/h3-8H,1-2H3,(H2,15,16,17,22)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=144.435 kcal/mol

Physical Properties
Molecular Weight: 318.357 g/mol	logS: -4.52289	SlogP: 3.11572	Reactive groups: 0

Topological Properties
Globularity: 0.0309587	Sterimol/B1: 2.50906	Sterimol/B2: 3.64673	Sterimol/B3: 4.37966
Sterimol/B4: 5.98521	Sterimol/L: 16.9213

Surface and Volume Properties
Accessible surface: 541.983	Positive charged surface: 321.46	Negative charged surface: 220.523	Volume: 278.75
Hydrophobic surface: 361.984	Hydrophilic surface: 179.999

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.