MMsINC Database Search


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MMsINC code: MMs01746570

Type: Neutral
Formula: C₁₁H₁₃N₅S

SMILES:

S(CC(C)=C)c1nnc(n1N)-c1cccnc1

InChI:

InChI=1/C11H13N5S/c1-8(2)7-17-11-15-14-10(16(11)12)9-4-3-5-13-6-9/h3-6H,1,7,12H2,2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=62.1172 kcal/mol

Physical Properties
Molecular Weight: 247.326 g/mol	logS: -3.52715	SlogP: 1.7221	Reactive groups: 0

Topological Properties
Globularity: 0.0321927	Sterimol/B1: 2.28116	Sterimol/B2: 3.21798	Sterimol/B3: 4.21896
Sterimol/B4: 4.43773	Sterimol/L: 16.1614

Surface and Volume Properties
Accessible surface: 470.265	Positive charged surface: 285.619	Negative charged surface: 184.646	Volume: 232.5
Hydrophobic surface: 293.465	Hydrophilic surface: 176.8

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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.