MMsINC Database Search


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MMsINC code: MMs01229727

Type: Neutral
Formula: C₈H₁₁N₃S

SMILES:

S=C(Nc1ccccc1)N(N)C

InChI:

InChI=1/C8H11N3S/c1-11(9)8(12)10-7-5-3-2-4-6-7/h2-6H,9H2,1H3,(H,10,12)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=65.9134 kcal/mol

Physical Properties
Molecular Weight: 181.263 g/mol	logS: -2.62476	SlogP: 1.1889	Reactive groups: 0

Topological Properties
Globularity: 0.121411	Sterimol/B1: 3.59284	Sterimol/B2: 3.60741	Sterimol/B3: 4.29457
Sterimol/B4: 4.56665	Sterimol/L: 11.2901

Surface and Volume Properties
Accessible surface: 375.282	Positive charged surface: 224.612	Negative charged surface: 150.67	Volume: 175.125
Hydrophobic surface: 245.911	Hydrophilic surface: 129.371

Pharmacophoric Properties
Hydrogen bond donors: 2	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.