MMsINC Database Search


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MMsINC code: MMs00839915

Type: Neutral
Formula: C₁₃H₁₇N₇O₂S

SMILES:

S(c1nc2N(C)C(=O)N(C)C(=O)c2n1C(C)C)c1nncn1C

InChI:

InChI=1/C13H17N7O2S/c1-7(2)20-8-9(18(4)13(22)19(5)10(8)21)15-11(20)23-12-16-14-6-17(12)3/h6-7H,1-5H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=13.0048 kcal/mol

Physical Properties
Molecular Weight: 335.392 g/mol	logS: -3.884	SlogP: 1.8402	Reactive groups: 0

Topological Properties
Globularity: 0.0519415	Sterimol/B1: 2.37326	Sterimol/B2: 2.57433	Sterimol/B3: 4.87593
Sterimol/B4: 8.55265	Sterimol/L: 15.1741

Surface and Volume Properties
Accessible surface: 541.949	Positive charged surface: 414.282	Negative charged surface: 127.667	Volume: 298.25
Hydrophobic surface: 374.159	Hydrophilic surface: 167.79

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 5	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.