MMsINC Database Search


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MMsINC code: MMs03438448

Type: Neutral
Formula: C₁₁H₁₀N₄S

SMILES:

s1cccc1\C=N\N=C(\N)/c1ncccc1

InChI:

InChI=1/C11H10N4S/c12-11(10-5-1-2-6-13-10)15-14-8-9-4-3-7-16-9/h1-8H,(H2,12,15)/b14-8+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=58.6346 kcal/mol

Physical Properties
Molecular Weight: 230.295 g/mol	logS: -2.44036	SlogP: 1.8825	Reactive groups: 0

Topological Properties
Globularity: 1.74084e-07	Sterimol/B1: 2.18033	Sterimol/B2: 2.18967	Sterimol/B3: 2.5317
Sterimol/B4: 5.51245	Sterimol/L: 15.7888

Surface and Volume Properties
Accessible surface: 454.7	Positive charged surface: 264.567	Negative charged surface: 190.133	Volume: 215.375
Hydrophobic surface: 350.365	Hydrophilic surface: 104.335

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.