MMsINC Database Search


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MMsINC code: MMs02393276

Type: Neutral
Formula: C₉H₈N₄S

SMILES:

S1C=CN(\N=C/c2cccnc2)C1=N

InChI:

InChI=1/C9H8N4S/c10-9-13(4-5-14-9)12-7-8-2-1-3-11-6-8/h1-7,10H/b10-9-,12-7-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=121.656 kcal/mol

Physical Properties
Molecular Weight: 204.257 g/mol	logS: -1.24717	SlogP: 1.87027	Reactive groups: 0

Topological Properties
Globularity: 0.255943	Sterimol/B1: 1.307	Sterimol/B2: 4.00726	Sterimol/B3: 4.50862
Sterimol/B4: 6.45459	Sterimol/L: 10.2463

Surface and Volume Properties
Accessible surface: 371.115	Positive charged surface: 226.446	Negative charged surface: 144.669	Volume: 182.625
Hydrophobic surface: 225.684	Hydrophilic surface: 145.431

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.