MMsINC Database Search


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MMsINC code: MMs03263243

Type: Neutral
Formula: C₁₅H₁₅N₃

SMILES:

n1c2c(ccc(N)c2C)cc2c1c(C)c(N)cc2

InChI:

InChI=1/C15H15N3/c1-8-12(16)5-3-10-7-11-4-6-13(17)9(2)15(11)18-14(8)10/h3-7H,16-17H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=83.2614 kcal/mol

Physical Properties
Molecular Weight: 237.306 g/mol	logS: -3.5828	SlogP: 3.16924	Reactive groups: 0

Topological Properties
Globularity: 0.00942195	Sterimol/B1: 1.969	Sterimol/B2: 2.10477	Sterimol/B3: 2.51218
Sterimol/B4: 6.96114	Sterimol/L: 13.836

Surface and Volume Properties
Accessible surface: 449.859	Positive charged surface: 284.899	Negative charged surface: 154.058	Volume: 239.125
Hydrophobic surface: 330.65	Hydrophilic surface: 119.209

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 1	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.