MMsINC Database Search


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MMsINC code: MMs02103232

Type: Neutral
Formula: C₁₁H₈N₄S

SMILES:

s1c(cnc1-c1ccncc1)-c1[nH]ncc1

InChI:

InChI=1/C11H8N4S/c1-4-12-5-2-8(1)11-13-7-10(16-11)9-3-6-14-15-9/h1-7H,(H,14,15)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=45.6057 kcal/mol

Physical Properties
Molecular Weight: 228.279 g/mol	logS: -2.48205	SlogP: 2.5952	Reactive groups: 0

Topological Properties
Globularity: 6.03873e-07	Sterimol/B1: 2.17928	Sterimol/B2: 2.19072	Sterimol/B3: 2.83662
Sterimol/B4: 5.0499	Sterimol/L: 14.2427

Surface and Volume Properties
Accessible surface: 420.631	Positive charged surface: 278.75	Negative charged surface: 141.881	Volume: 208.375
Hydrophobic surface: 332.753	Hydrophilic surface: 87.878

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 4	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.