MMsINC Database Search


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MMsINC code: MMs03320522

Type: Neutral
Formula: C₁₂H₁₅N₃O

SMILES:

O=C(N=NC(CCC=C)c1ccccc1)N

InChI:

InChI=1/C12H15N3O/c1-2-3-9-11(14-15-12(13)16)10-7-5-4-6-8-10/h2,4-8,11H,1,3,9H2,(H2,13,16)/b15-14+/t11-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=40.2021 kcal/mol

Physical Properties
Molecular Weight: 217.272 g/mol	logS: -2.9392	SlogP: 3.3203	Reactive groups: 0

Topological Properties
Globularity: 0.121889	Sterimol/B1: 2.22621	Sterimol/B2: 3.25357	Sterimol/B3: 3.72279
Sterimol/B4: 8.48544	Sterimol/L: 12.4302

Surface and Volume Properties
Accessible surface: 465.26	Positive charged surface: 276.264	Negative charged surface: 188.996	Volume: 222.75
Hydrophobic surface: 287.656	Hydrophilic surface: 177.604

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.