MMsINC Database Search


	Search \| Help \| MolPaint \| Roadmap \| Credits \| Feedback

MMsINC code: MMs03123375

Type: Neutral
Formula: C₉H₁₁N₇O₂S

SMILES:

S=C(N\N=C/c1[nH]c2c(n1)N(C)C(=O)N(C)C2=O)N

InChI:

InChI=1/C9H11N7O2S/c1-15-6-5(7(17)16(2)9(15)18)12-4(13-6)3-11-14-8(10)19/h3H,1-2H3,(H,12,13)(H3,10,14,19)/b11-3-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=-9.80595 kcal/mol

Physical Properties
Molecular Weight: 281.3 g/mol	logS: -1.81222	SlogP: -0.7814	Reactive groups: 0

Topological Properties
Globularity: 0.011482	Sterimol/B1: 2.15064	Sterimol/B2: 2.36988	Sterimol/B3: 2.94615
Sterimol/B4: 7.12636	Sterimol/L: 14.3991

Surface and Volume Properties
Accessible surface: 467.72	Positive charged surface: 319.598	Negative charged surface: 148.122	Volume: 230.625
Hydrophobic surface: 172.96	Hydrophilic surface: 294.76

Pharmacophoric Properties
Hydrogen bond donors: 4	Hydrogen bond acceptors: 6	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

search links for this molecule:

Ions/Tautomers related molecules: no related molecules available.