MMsINC Database Search


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MMsINC code: MMs03285652

Type: Neutral
Formula: C₈H₈N₄S

SMILES:

S=C(N)Cc1[nH]c2cccnc2n1

InChI:

InChI=1/C8H8N4S/c9-6(13)4-7-11-5-2-1-3-10-8(5)12-7/h1-3H,4H2,(H2,9,13)(H,10,11,12)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=53.9198 kcal/mol

Physical Properties
Molecular Weight: 192.246 g/mol	logS: -2.9823	SlogP: 0.78647	Reactive groups: 0

Topological Properties
Globularity: 0.0369899	Sterimol/B1: 3.26933	Sterimol/B2: 3.29839	Sterimol/B3: 3.42576
Sterimol/B4: 3.98663	Sterimol/L: 12.4955

Surface and Volume Properties
Accessible surface: 377.39	Positive charged surface: 236.791	Negative charged surface: 140.599	Volume: 170.375
Hydrophobic surface: 190.106	Hydrophilic surface: 187.284

Pharmacophoric Properties
Hydrogen bond donors: 3	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.