MMsINC Database Search


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MMsINC code: MMs00362157

Type: Neutral
Formula: C₁₅H₁₃N₃S

SMILES:

s1cc(nc1NCc1ccccc1)-c1ncccc1

InChI:

InChI=1/C15H13N3S/c1-2-6-12(7-3-1)10-17-15-18-14(11-19-15)13-8-4-5-9-16-13/h1-9,11H,10H2,(H,17,18)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=44.3676 kcal/mol

Physical Properties
Molecular Weight: 267.356 g/mol	logS: -3.52645	SlogP: 4.0836	Reactive groups: 0

Topological Properties
Globularity: 0.042448	Sterimol/B1: 3.35824	Sterimol/B2: 3.61713	Sterimol/B3: 3.61907
Sterimol/B4: 5.81467	Sterimol/L: 16.8949

Surface and Volume Properties
Accessible surface: 519.628	Positive charged surface: 299.078	Negative charged surface: 220.549	Volume: 260.125
Hydrophobic surface: 462.267	Hydrophilic surface: 57.361

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.