MMsINC Database Search


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MMsINC code: MMs03386606

Type: Neutral
Formula: C₁₁H₁₁N₃OS

SMILES:

S(Cc1cccnc1)C=1NC(=O)C=C(N=1)C

InChI:

InChI=1/C11H11N3OS/c1-8-5-10(15)14-11(13-8)16-7-9-3-2-4-12-6-9/h2-6H,7H2,1H3,(H,13,14,15)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=3.8856 kcal/mol

Physical Properties
Molecular Weight: 233.295 g/mol	logS: -2.53036	SlogP: 1.9708	Reactive groups: 0

Topological Properties
Globularity: 0.0657917	Sterimol/B1: 2.06463	Sterimol/B2: 3.43532	Sterimol/B3: 3.80157
Sterimol/B4: 6.40343	Sterimol/L: 14.3505

Surface and Volume Properties
Accessible surface: 446.4	Positive charged surface: 280.947	Negative charged surface: 165.453	Volume: 213.875
Hydrophobic surface: 306.591	Hydrophilic surface: 139.809

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.