MMsINC Database Search


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MMsINC code: MMs01240112

Type: Neutral
Formula: C₁₁H₁₁N₃O₂S

SMILES:

S1\C(=C\c2cccnc2)\C(=O)N(CCN)C1=O

InChI:

InChI=1/C11H11N3O2S/c12-3-5-14-10(15)9(17-11(14)16)6-8-2-1-4-13-7-8/h1-2,4,6-7H,3,5,12H2/b9-6+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=40.8078 kcal/mol

Physical Properties
Molecular Weight: 249.294 g/mol	logS: -1.41789	SlogP: 1.0766	Reactive groups: 0

Topological Properties
Globularity: 0.0558181	Sterimol/B1: 2.33778	Sterimol/B2: 2.44048	Sterimol/B3: 3.46246
Sterimol/B4: 7.11952	Sterimol/L: 12.4519

Surface and Volume Properties
Accessible surface: 448.329	Positive charged surface: 290.289	Negative charged surface: 158.04	Volume: 219.75
Hydrophobic surface: 256.863	Hydrophilic surface: 191.466

Pharmacophoric Properties
Hydrogen bond donors: 1	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.