MMsINC Database Search


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MMsINC code: MMs02159813

Type: Neutral
Formula: C₁₀H₁₀N₄OS

SMILES:

S=C(Nc1ccccc1)NNC(=O)CC#N

InChI:

InChI=1/C10H10N4OS/c11-7-6-9(15)13-14-10(16)12-8-4-2-1-3-5-8/h1-5H,6H2,(H,13,15)(H2,12,14,16)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=76.2202 kcal/mol

Physical Properties
Molecular Weight: 234.283 g/mol	logS: -3.00704	SlogP: 0.917884	Reactive groups: 0

Topological Properties
Globularity: 0.0273843	Sterimol/B1: 2.69468	Sterimol/B2: 3.43925	Sterimol/B3: 3.64165
Sterimol/B4: 5.04519	Sterimol/L: 16.0795

Surface and Volume Properties
Accessible surface: 452.054	Positive charged surface: 234.302	Negative charged surface: 217.752	Volume: 213.375
Hydrophobic surface: 226.25	Hydrophilic surface: 225.804

Pharmacophoric Properties
Hydrogen bond donors: 3	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.