MMsINC Database Search


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MMsINC code: MMs02458645

Type: Neutral
Formula: C₁₇H₁₉N₇O₂S

SMILES:

S(=O)(=O)(Nc1ncccn1)c1ccc(N=NC2C(=NCCN=C2C)C)cc1

InChI:

InChI=1/C17H19N7O2S/c1-12-16(13(2)19-11-10-18-12)23-22-14-4-6-15(7-5-14)27(25,26)24-17-20-8-3-9-21-17/h3-9,16H,10-11H2,1-2H3,(H,20,21,24)/b23-22+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=88.1287 kcal/mol

Physical Properties
Molecular Weight: 385.452 g/mol	logS: -3.63606	SlogP: 2.6651	Reactive groups: 0

Topological Properties
Globularity: 0.0588376	Sterimol/B1: 2.58509	Sterimol/B2: 2.64009	Sterimol/B3: 5.04218
Sterimol/B4: 7.90361	Sterimol/L: 16.8705

Surface and Volume Properties
Accessible surface: 627.211	Positive charged surface: 423.945	Negative charged surface: 203.266	Volume: 344
Hydrophobic surface: 490.539	Hydrophilic surface: 136.672

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 8	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.