MMsINC Database Search


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MMsINC code: MMs03313371

Type: Neutral
Formula: C₁₁H₁₂N₆S

SMILES:

S\C(=N/N=C/c1nccn1-c1ccc(N)cc1)\N

InChI:

InChI=1/C11H12N6S/c12-8-1-3-9(4-2-8)17-6-5-14-10(17)7-15-16-11(13)18/h1-7H,12H2,(H3,13,16,18)/b15-7+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=69.9477 kcal/mol

Physical Properties
Molecular Weight: 260.325 g/mol	logS: -2.89022	SlogP: 1.0329	Reactive groups: 0

Topological Properties
Globularity: 0.0388529	Sterimol/B1: 2.1824	Sterimol/B2: 3.96574	Sterimol/B3: 4.19287
Sterimol/B4: 6.41873	Sterimol/L: 14.737

Surface and Volume Properties
Accessible surface: 496.944	Positive charged surface: 315.305	Negative charged surface: 181.639	Volume: 239.5
Hydrophobic surface: 243.724	Hydrophilic surface: 253.22

Pharmacophoric Properties
Hydrogen bond donors: 2	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.