MMsINC Database Search


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MMsINC code: MMs02212890

Type: Neutral
Formula: C₁₁H₉N₃S

SMILES:

S=C(N)c1nc(ccc1)-c1ncccc1

InChI:

InChI=1/C11H9N3S/c12-11(15)10-6-3-5-9(14-10)8-4-1-2-7-13-8/h1-7H,(H2,12,15)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=64.8852 kcal/mol

Physical Properties
Molecular Weight: 215.28 g/mol	logS: -2.69101	SlogP: 1.7778	Reactive groups: 0

Topological Properties
Globularity: 1.9027e-07	Sterimol/B1: 2.33121	Sterimol/B2: 2.33479	Sterimol/B3: 2.84798
Sterimol/B4: 6.38072	Sterimol/L: 13.8403

Surface and Volume Properties
Accessible surface: 412.894	Positive charged surface: 221.983	Negative charged surface: 190.91	Volume: 205.125
Hydrophobic surface: 256.959	Hydrophilic surface: 155.935

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.