MMsINC Database Search


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MMsINC code: MMs03917336

Type: Neutral
Formula: C₁₂H₁₅N₃

SMILES:

N(/N(C(=N)c1ccccc1)C)=C/C=C\C

InChI:

InChI=1/C12H15N3/c1-3-4-10-14-15(2)12(13)11-8-6-5-7-9-11/h3-10,13H,1-2H3/b4-3-,13-12-,14-10-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=78.786 kcal/mol

Physical Properties
Molecular Weight: 201.273 g/mol	logS: -2.69165	SlogP: 2.50567	Reactive groups: 0

Topological Properties
Globularity: 0.166116	Sterimol/B1: 2.15875	Sterimol/B2: 3.13318	Sterimol/B3: 3.76285
Sterimol/B4: 6.76291	Sterimol/L: 11.873

Surface and Volume Properties
Accessible surface: 437.96	Positive charged surface: 281.802	Negative charged surface: 156.158	Volume: 218.5
Hydrophobic surface: 358.762	Hydrophilic surface: 79.198

Pharmacophoric Properties
Hydrogen bond donors: 1	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.