MMsINC Database Search


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MMsINC code: MMs02854115

Type: Neutral
Formula: C₁₇H₁₅N₃

SMILES:

[nH]1cc(c2c1cccc2)C1=NCCNc2c1cccc2

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=105.751 kcal/mol

Physical Properties
Molecular Weight: 261.328 g/mol	logS: -3.78766	SlogP: 3.4308	Reactive groups: 0

Topological Properties
Globularity: 0.063562	Sterimol/B1: 2.87457	Sterimol/B2: 3.46396	Sterimol/B3: 3.66365
Sterimol/B4: 6.03716	Sterimol/L: 14.1415

Surface and Volume Properties
Accessible surface: 483.974	Positive charged surface: 310.358	Negative charged surface: 167.773	Volume: 260.875
Hydrophobic surface: 400.758	Hydrophilic surface: 83.216

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.