MMsINC Database Search


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MMsINC code: MMs00326599

Type: Neutral
Formula: C₁₄H₁₃N₅S

SMILES:

s1c2ncnc(N\N=C\c3ccncc3)c2c(C)c1C

InChI:

InChI=1/C14H13N5S/c1-9-10(2)20-14-12(9)13(16-8-17-14)19-18-7-11-3-5-15-6-4-11/h3-8H,1-2H3,(H,16,17,19)/b18-7+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=75.8535 kcal/mol

Physical Properties
Molecular Weight: 283.359 g/mol	logS: -3.70168	SlogP: 3.14914	Reactive groups: 0

Topological Properties
Globularity: 0.00904191	Sterimol/B1: 2.34555	Sterimol/B2: 2.52228	Sterimol/B3: 2.78847
Sterimol/B4: 7.57754	Sterimol/L: 15.9603

Surface and Volume Properties
Accessible surface: 520.395	Positive charged surface: 335.037	Negative charged surface: 179.937	Volume: 264.5
Hydrophobic surface: 393.905	Hydrophilic surface: 126.49

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.