MMsINC Database Search


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MMsINC code: MMs02121739

Type: Neutral
Formula: C₁₄H₁₄N₄O₂S

SMILES:

s1c(cnc1N1CCCC1)\C=N\c1cc([N+](=O)[O-])ccc1

InChI:

InChI=1/C14H14N4O2S/c19-18(20)12-5-3-4-11(8-12)15-9-13-10-16-14(21-13)17-6-1-2-7-17/h3-5,8-10H,1-2,6-7H2/b15-9+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=98.2245 kcal/mol

Physical Properties
Molecular Weight: 302.358 g/mol	logS: -4.20393	SlogP: 3.4021	Reactive groups: 0

Topological Properties
Globularity: 0.0345813	Sterimol/B1: 2.47073	Sterimol/B2: 3.15842	Sterimol/B3: 3.67005
Sterimol/B4: 6.38449	Sterimol/L: 17.5925

Surface and Volume Properties
Accessible surface: 543.737	Positive charged surface: 318.414	Negative charged surface: 225.324	Volume: 270
Hydrophobic surface: 408.469	Hydrophilic surface: 135.268

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	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.