MMsINC Database Search


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MMsINC code: MMs03506899

Type: Neutral
Formula: C₁₀H₁₅N₃S

SMILES:

S(C(C(N)C)c1ccccc1)C(N)=N

InChI:

InChI=1/C10H15N3S/c1-7(11)9(14-10(12)13)8-5-3-2-4-6-8/h2-7,9H,11H2,1H3,(H3,12,13)/t7-,9+/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=19.5646 kcal/mol

Physical Properties
Molecular Weight: 209.317 g/mol	logS: -2.90417	SlogP: 1.79707	Reactive groups: 0

Topological Properties
Globularity: 0.320096	Sterimol/B1: 2.43519	Sterimol/B2: 3.00533	Sterimol/B3: 4.3888
Sterimol/B4: 8.5391	Sterimol/L: 10.8737

Surface and Volume Properties
Accessible surface: 411.238	Positive charged surface: 275.928	Negative charged surface: 135.31	Volume: 208.25
Hydrophobic surface: 216.031	Hydrophilic surface: 195.207

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 0
Chiral centers: 2

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

MMs03506900
PUBCHEM-ZINC06036935