MMsINC Database Search


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MMsINC code: MMs02680175

Type: Neutral
Formula: C₁₇H₁₃N₅S

SMILES:

S(Cc1cccnc1)c1ncnc2n(ncc12)-c1ccccc1

InChI:

InChI=1/C17H13N5S/c1-2-6-14(7-3-1)22-16-15(10-21-22)17(20-12-19-16)23-11-13-5-4-8-18-9-13/h1-10,12H,11H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=80.4122 kcal/mol

Physical Properties
Molecular Weight: 319.392 g/mol	logS: -4.89525	SlogP: 3.7692	Reactive groups: 0

Topological Properties
Globularity: 0.028886	Sterimol/B1: 3.37667	Sterimol/B2: 3.61683	Sterimol/B3: 4.15886
Sterimol/B4: 4.43453	Sterimol/L: 19.218

Surface and Volume Properties
Accessible surface: 564.717	Positive charged surface: 364.08	Negative charged surface: 194.615	Volume: 298.125
Hydrophobic surface: 455.162	Hydrophilic surface: 109.555

Pharmacophoric Properties
Hydrogen bond donors: 0	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.