MMsINC Database Search


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MMsINC code: MMs02146778

Type: Neutral
Formula: C₁₆H₁₁N₅S

SMILES:

s1cc(nc1-c1ccncc1)-c1ncnn1-c1ccccc1

InChI:

InChI=1/C16H11N5S/c1-2-4-13(5-3-1)21-15(18-11-19-21)14-10-22-16(20-14)12-6-8-17-9-7-12/h1-11H

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=89.9262 kcal/mol

Physical Properties
Molecular Weight: 305.365 g/mol	logS: -4.65286	SlogP: 3.4528	Reactive groups: 0

Topological Properties
Globularity: 0.046	Sterimol/B1: 2.3862	Sterimol/B2: 2.95093	Sterimol/B3: 3.14582
Sterimol/B4: 8.79318	Sterimol/L: 14.3583

Surface and Volume Properties
Accessible surface: 493.331	Positive charged surface: 291.564	Negative charged surface: 201.767	Volume: 278.375
Hydrophobic surface: 396.211	Hydrophilic surface: 97.12

Pharmacophoric Properties
Hydrogen bond donors: 0	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.