MMsINC Database Search


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MMsINC code: MMs03263223

Type: Neutral
Formula: C₁₄H₁₅N₃

SMILES:

N(=Nc1ccccc1)c1ccc(N)c(C)c1C

InChI:

InChI=1/C14H15N3/c1-10-11(2)14(9-8-13(10)15)17-16-12-6-4-3-5-7-12/h3-9H,15H2,1-2H3/b17-16+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=70.9722 kcal/mol

Physical Properties
Molecular Weight: 225.295 g/mol	logS: -3.3195	SlogP: 4.30104	Reactive groups: 0

Topological Properties
Globularity: 0.00735727	Sterimol/B1: 2.51196	Sterimol/B2: 2.51558	Sterimol/B3: 2.86022
Sterimol/B4: 5.89086	Sterimol/L: 14.7425

Surface and Volume Properties
Accessible surface: 464.466	Positive charged surface: 272.52	Negative charged surface: 191.946	Volume: 234.25
Hydrophobic surface: 413.054	Hydrophilic surface: 51.412

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.