MMsINC Database Search


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MMsINC code: MMs01300266

Type: Neutral
Formula: C₁₄H₁₄N₆S

SMILES:

S=C(N\N=C\c1cn(nc1-c1ccccc1)CCC#N)N

InChI:

InChI=1/C14H14N6S/c15-7-4-8-20-10-12(9-17-18-14(16)21)13(19-20)11-5-2-1-3-6-11/h1-3,5-6,9-10H,4,8H2,(H3,16,18,21)/b17-9+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=39.2396 kcal/mol

Physical Properties
Molecular Weight: 298.374 g/mol	logS: -3.55548	SlogP: 1.89728	Reactive groups: 0

Topological Properties
Globularity: 0.0629017	Sterimol/B1: 2.56199	Sterimol/B2: 3.06473	Sterimol/B3: 3.1196
Sterimol/B4: 11.724	Sterimol/L: 15.606

Surface and Volume Properties
Accessible surface: 571.663	Positive charged surface: 313.806	Negative charged surface: 257.857	Volume: 284.75
Hydrophobic surface: 278.569	Hydrophilic surface: 293.094

Pharmacophoric Properties
Hydrogen bond donors: 2	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.