MMsINC Database Search


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MMsINC code: MMs00085907

Type: Neutral
Formula: C₁₆H₁₁N₃O₄S

SMILES:

s1ccnc1NC(=O)c1ccc(Oc2ccc([N+](=O)[O-])cc2)cc1

InChI:

InChI=1/C16H11N3O4S/c20-15(18-16-17-9-10-24-16)11-1-5-13(6-2-11)23-14-7-3-12(4-8-14)19(21)22/h1-10H,(H,17,18,20)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=97.7337 kcal/mol

Physical Properties
Molecular Weight: 341.347 g/mol	logS: -5.39918	SlogP: 4.0959	Reactive groups: 0

Topological Properties
Globularity: 0.04316	Sterimol/B1: 2.28717	Sterimol/B2: 3.82341	Sterimol/B3: 4.59289
Sterimol/B4: 4.90732	Sterimol/L: 19.0841

Surface and Volume Properties
Accessible surface: 559.765	Positive charged surface: 264.756	Negative charged surface: 295.009	Volume: 288.375
Hydrophobic surface: 408.467	Hydrophilic surface: 151.298

Pharmacophoric Properties
Hydrogen bond donors: 1	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.