MMsINC Database Search


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MMsINC code: MMs03453366

Type: Neutral
Formula: C₁₇H₁₅N₃

SMILES:

n12CCCc1nc(c2-c1ccncc1)-c1ccccc1

InChI:

InChI=1/C17H15N3/c1-2-5-13(6-3-1)16-17(14-8-10-18-11-9-14)20-12-4-7-15(20)19-16/h1-3,5-6,8-11H,4,7,12H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=72.3071 kcal/mol

Physical Properties
Molecular Weight: 261.328 g/mol	logS: -3.63279	SlogP: 3.82467	Reactive groups: 0

Topological Properties
Globularity: 0.0779483	Sterimol/B1: 2.63206	Sterimol/B2: 3.33739	Sterimol/B3: 3.58895
Sterimol/B4: 7.4987	Sterimol/L: 13.5555

Surface and Volume Properties
Accessible surface: 485.471	Positive charged surface: 346.523	Negative charged surface: 138.948	Volume: 264.25
Hydrophobic surface: 453.013	Hydrophilic surface: 32.458

Pharmacophoric Properties
Hydrogen bond donors: 0	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.