MMsINC Database Search


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MMsINC code: MMs02101464

Type: Neutral
Formula: C₁₁H₆N₄S

SMILES:

s1ccnc1-n1cccc1C=C(C#N)C#N

InChI:

InChI=1/C11H6N4S/c12-7-9(8-13)6-10-2-1-4-15(10)11-14-3-5-16-11/h1-6H

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=95.4992 kcal/mol

Physical Properties
Molecular Weight: 226.263 g/mol	logS: -2.41397	SlogP: 2.36437	Reactive groups: 0

Topological Properties
Globularity: 0.00137526	Sterimol/B1: 2.20369	Sterimol/B2: 2.35008	Sterimol/B3: 2.49616
Sterimol/B4: 8.41418	Sterimol/L: 12.6366

Surface and Volume Properties
Accessible surface: 411.787	Positive charged surface: 183.847	Negative charged surface: 227.94	Volume: 204.375
Hydrophobic surface: 230.23	Hydrophilic surface: 181.557

Pharmacophoric Properties
Hydrogen bond donors: 0	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.