MMsINC Database Search


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MMsINC code: MMs00242186

Type: Neutral
Formula: C₁₄H₁₁N₃S

SMILES:

s1cc(nc1-c1cccnc1)-c1ccc(N)cc1

InChI:

InChI=1/C14H11N3S/c15-12-5-3-10(4-6-12)13-9-18-14(17-13)11-2-1-7-16-8-11/h1-9H,15H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=65.4927 kcal/mol

Physical Properties
Molecular Weight: 253.329 g/mol	logS: -3.79809	SlogP: 3.4543	Reactive groups: 0

Topological Properties
Globularity: 4.0151e-07	Sterimol/B1: 2.17939	Sterimol/B2: 2.19061	Sterimol/B3: 4.05309
Sterimol/B4: 4.62048	Sterimol/L: 15.6809

Surface and Volume Properties
Accessible surface: 469.688	Positive charged surface: 275.927	Negative charged surface: 193.762	Volume: 241.25
Hydrophobic surface: 381.237	Hydrophilic surface: 88.451

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.