MMsINC Database Search


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MMsINC code: MMs02599664

Type: Neutral
Formula: C₈H₁₀N₄S

SMILES:

S\C(=N\N=C/c1ccncc1)\NC

InChI:

InChI=1/C8H10N4S/c1-9-8(13)12-11-6-7-2-4-10-5-3-7/h2-6H,1H3,(H2,9,12,13)/b11-6-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=55.4283 kcal/mol

Physical Properties
Molecular Weight: 194.262 g/mol	logS: -1.6513	SlogP: 0.9207	Reactive groups: 0

Topological Properties
Globularity: 0.0127798	Sterimol/B1: 2.30264	Sterimol/B2: 2.49071	Sterimol/B3: 3.50329
Sterimol/B4: 5.01781	Sterimol/L: 12.7143

Surface and Volume Properties
Accessible surface: 395.943	Positive charged surface: 292.951	Negative charged surface: 102.991	Volume: 184
Hydrophobic surface: 265.527	Hydrophilic surface: 130.416

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.