MMsINC Database Search


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MMsINC code: MMs02709604

Type: Neutral
Formula: C₁₃H₁₂N₄O₂S

SMILES:

S(c1ncc([N+](=O)[O-])cc1)c1nc(c2CCCc2n1)C

InChI:

InChI=1/C13H12N4O2S/c1-8-10-3-2-4-11(10)16-13(15-8)20-12-6-5-9(7-14-12)17(18)19/h5-7H,2-4H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=70.8825 kcal/mol

Physical Properties
Molecular Weight: 288.331 g/mol	logS: -4.46507	SlogP: 2.72806	Reactive groups: 0

Topological Properties
Globularity: 0.0160779	Sterimol/B1: 2.09241	Sterimol/B2: 2.54308	Sterimol/B3: 2.9385
Sterimol/B4: 6.98217	Sterimol/L: 15.6734

Surface and Volume Properties
Accessible surface: 483.398	Positive charged surface: 263.796	Negative charged surface: 219.602	Volume: 250.125
Hydrophobic surface: 325.096	Hydrophilic surface: 158.302

Pharmacophoric Properties
Hydrogen bond donors: 0	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.