MMsINC Database Search


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MMsINC code: MMs00179425

Type: Neutral
Formula: C₁₇H₁₅N₃

SMILES:

n12nc(cc1-c1c(NC2c2ccccc2)cccc1)C

InChI:

InChI=1/C17H15N3/c1-12-11-16-14-9-5-6-10-15(14)18-17(20(16)19-12)13-7-3-2-4-8-13/h2-11,17-18H,1H3/t17-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=97.947 kcal/mol

Physical Properties
Molecular Weight: 261.328 g/mol	logS: -4.01743	SlogP: 3.92642	Reactive groups: 0

Topological Properties
Globularity: 0.229169	Sterimol/B1: 2.23969	Sterimol/B2: 3.34088	Sterimol/B3: 4.26864
Sterimol/B4: 9.92473	Sterimol/L: 11.8569

Surface and Volume Properties
Accessible surface: 491.864	Positive charged surface: 287.415	Negative charged surface: 204.449	Volume: 261.625
Hydrophobic surface: 447.998	Hydrophilic surface: 43.866

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