MMsINC Database Search


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MMsINC code: MMs02294117

Type: Neutral
Formula: C₁₁H₁₀N₆S

SMILES:

S(C)c1ncnc2n(\N=C\c3[nH]ccc3)cnc12

InChI:

InChI=1/C11H10N6S/c1-18-11-9-10(13-6-14-11)17(7-15-9)16-5-8-3-2-4-12-8/h2-7,12H,1H3/b16-5+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=50.6735 kcal/mol

Physical Properties
Molecular Weight: 258.309 g/mol	logS: -3.30189	SlogP: 1.7585	Reactive groups: 0

Topological Properties
Globularity: 0.00320061	Sterimol/B1: 2.37441	Sterimol/B2: 2.3757	Sterimol/B3: 3.91609
Sterimol/B4: 4.66367	Sterimol/L: 17.1464

Surface and Volume Properties
Accessible surface: 476.133	Positive charged surface: 292.718	Negative charged surface: 183.415	Volume: 234.125
Hydrophobic surface: 271.499	Hydrophilic surface: 204.634

Pharmacophoric Properties
Hydrogen bond donors: 1	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.