MMsINC Database Search


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MMsINC code: MMs02171507

Type: Neutral
Formula: C₁₅H₁₁N₅O₃S

SMILES:

s1cc(nc1-c1cccnc1)NC(=O)Nc1ccc([N+](=O)[O-])cc1

InChI:

InChI=1/C15H11N5O3S/c21-15(17-11-3-5-12(6-4-11)20(22)23)19-13-9-24-14(18-13)10-2-1-7-16-8-10/h1-9H,(H2,17,19,21)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=74.4609 kcal/mol

Physical Properties
Molecular Weight: 341.351 g/mol	logS: -4.65069	SlogP: 3.7573	Reactive groups: 0

Topological Properties
Globularity: 0.0152261	Sterimol/B1: 2.52941	Sterimol/B2: 3.03858	Sterimol/B3: 3.59508
Sterimol/B4: 7.45591	Sterimol/L: 17.276

Surface and Volume Properties
Accessible surface: 556.001	Positive charged surface: 290.718	Negative charged surface: 265.283	Volume: 288.75
Hydrophobic surface: 379.154	Hydrophilic surface: 176.847

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.