MMsINC Database Search


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MMsINC code: MMs00117656

Type: Neutral
Formula: C₁₄H₁₃N₅S

SMILES:

S(Cc1ccccc1)c1nnc(n1N)-c1ccncc1

InChI:

InChI=1/C14H13N5S/c15-19-13(12-6-8-16-9-7-12)17-18-14(19)20-10-11-4-2-1-3-5-11/h1-9H,10,15H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=68.9211 kcal/mol

Physical Properties
Molecular Weight: 283.359 g/mol	logS: -4.78187	SlogP: 2.6126	Reactive groups: 0

Topological Properties
Globularity: 0.0391203	Sterimol/B1: 3.42865	Sterimol/B2: 3.49721	Sterimol/B3: 3.74153
Sterimol/B4: 4.22955	Sterimol/L: 17.4704

Surface and Volume Properties
Accessible surface: 519.637	Positive charged surface: 309.413	Negative charged surface: 210.223	Volume: 264.875
Hydrophobic surface: 377.446	Hydrophilic surface: 142.191

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.