MMsINC Database Search


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MMsINC code: MMs02134402

Type: Neutral
Formula: C₁₄H₁₃N₃S

SMILES:

s1c2c(ncnc2NCCc2ccccc2)cc1

InChI:

InChI=1/C14H13N3S/c1-2-4-11(5-3-1)6-8-15-14-13-12(7-9-18-13)16-10-17-14/h1-5,7,9-10H,6,8H2,(H,15,16,17)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=36.3171 kcal/mol

Physical Properties
Molecular Weight: 255.345 g/mol	logS: -3.69406	SlogP: 3.34587	Reactive groups: 0

Topological Properties
Globularity: 0.0584273	Sterimol/B1: 3.6172	Sterimol/B2: 3.61792	Sterimol/B3: 4.45671
Sterimol/B4: 4.58621	Sterimol/L: 15.9488

Surface and Volume Properties
Accessible surface: 491.147	Positive charged surface: 288.594	Negative charged surface: 202.553	Volume: 247
Hydrophobic surface: 401.36	Hydrophilic surface: 89.787

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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.