MMsINC Database Search


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MMsINC code: MMs02905890

Type: Neutral
Formula: C₁₄H₁₃N₇O₃S

SMILES:

S(=O)(=O)(Nc1ncccn1)c1ccc(Nc2nc(O)nnc2C)cc1

InChI:

InChI=1/C14H13N7O3S/c1-9-12(18-14(22)20-19-9)17-10-3-5-11(6-4-10)25(23,24)21-13-15-7-2-8-16-13/h2-8H,1H3,(H,15,16,21)(H2,17,18,20,22)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=33.3532 kcal/mol

Physical Properties
Molecular Weight: 359.37 g/mol	logS: -3.4592	SlogP: 1.22002	Reactive groups: 0

Topological Properties
Globularity: 0.139658	Sterimol/B1: 2.09376	Sterimol/B2: 4.62445	Sterimol/B3: 5.19951
Sterimol/B4: 6.45752	Sterimol/L: 14.8751

Surface and Volume Properties
Accessible surface: 559.041	Positive charged surface: 325.899	Negative charged surface: 233.143	Volume: 294.875
Hydrophobic surface: 310.549	Hydrophilic surface: 248.492

Pharmacophoric Properties
Hydrogen bond donors: 3	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.