MMsINC Database Search


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MMsINC code: MMs00272933

Type: Neutral
Formula: C₁₃H₁₀N₄O₂S

SMILES:

S(c1ncc([N+](=O)[O-])cc1)c1nc2c(n1C)cccc2

InChI:

InChI=1/C13H10N4O2S/c1-16-11-5-3-2-4-10(11)15-13(16)20-12-7-6-9(8-14-12)17(18)19/h2-8H,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=68.1194 kcal/mol

Physical Properties
Molecular Weight: 286.315 g/mol	logS: -4.98894	SlogP: 3.3869	Reactive groups: 0

Topological Properties
Globularity: 0.004241	Sterimol/B1: 2.17189	Sterimol/B2: 2.18938	Sterimol/B3: 2.51272
Sterimol/B4: 7.72053	Sterimol/L: 15.1999

Surface and Volume Properties
Accessible surface: 479.089	Positive charged surface: 255.04	Negative charged surface: 224.049	Volume: 247.375
Hydrophobic surface: 367.968	Hydrophilic surface: 111.121

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.