MMsINC Database Search


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MMsINC code: MMs00405050

Type: Neutral
Formula: C₁₁H₁₃N₃S

SMILES:

S1C(=N)C(N=C1Nc1ccccc1)(C)C

InChI:

InChI=1/C11H13N3S/c1-11(2)9(12)15-10(14-11)13-8-6-4-3-5-7-8/h3-7,12H,1-2H3,(H,13,14)/b12-9-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=54.785 kcal/mol

Physical Properties
Molecular Weight: 219.312 g/mol	logS: -3.5252	SlogP: 2.95717	Reactive groups: 0

Topological Properties
Globularity: 0.0798574	Sterimol/B1: 2.38789	Sterimol/B2: 2.9091	Sterimol/B3: 4.44385
Sterimol/B4: 5.12511	Sterimol/L: 12.8214

Surface and Volume Properties
Accessible surface: 434.828	Positive charged surface: 258.235	Negative charged surface: 176.592	Volume: 213.25
Hydrophobic surface: 280.071	Hydrophilic surface: 154.757

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.