MMsINC Database Search


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MMsINC code: MMs02860750

Type: Neutral
Formula: C₁₇H₁₅N₃

SMILES:

n1c(nc(nc1-c1ccccc1)CC)-c1ccccc1

InChI:

InChI=1/C17H15N3/c1-2-15-18-16(13-9-5-3-6-10-13)20-17(19-15)14-11-7-4-8-12-14/h3-12H,2H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=31.5866 kcal/mol

Physical Properties
Molecular Weight: 261.328 g/mol	logS: -6.01558	SlogP: 3.76797	Reactive groups: 0

Topological Properties
Globularity: 0.023401	Sterimol/B1: 2.03715	Sterimol/B2: 2.56773	Sterimol/B3: 3.41225
Sterimol/B4: 9.49946	Sterimol/L: 14.5175

Surface and Volume Properties
Accessible surface: 521.503	Positive charged surface: 292.64	Negative charged surface: 218.505	Volume: 270.75
Hydrophobic surface: 466.161	Hydrophilic surface: 55.342

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 3	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.