MMsINC Database Search


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MMsINC code: MMs02403765

Type: Neutral
Formula: C₁₄H₁₅N₃

SMILES:

N(=Nc1ccccc1)c1cc(C)c(N)c(c1)C

InChI:

InChI=1/C14H15N3/c1-10-8-13(9-11(2)14(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)=69.4698 kcal/mol

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

Topological Properties
Globularity: 0.0069908	Sterimol/B1: 2.33327	Sterimol/B2: 2.51077	Sterimol/B3: 2.51199
Sterimol/B4: 7.08373	Sterimol/L: 14.846

Surface and Volume Properties
Accessible surface: 476.443	Positive charged surface: 281.026	Negative charged surface: 195.418	Volume: 234.375
Hydrophobic surface: 434.747	Hydrophilic surface: 41.696

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.