MMsINC Database Search


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MMsINC code: MMs02598859

Type: Neutral
Formula: C₁₅H₁₇N₃

SMILES:

n1c(cc(nc1N1CCCc2c1cccc2)C)C

InChI:

InChI=1/C15H17N3/c1-11-10-12(2)17-15(16-11)18-9-5-7-13-6-3-4-8-14(13)18/h3-4,6,8,10H,5,7,9H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=57.6006 kcal/mol

Physical Properties
Molecular Weight: 239.322 g/mol	logS: -3.65317	SlogP: 3.17771	Reactive groups: 0

Topological Properties
Globularity: 0.0423211	Sterimol/B1: 2.26602	Sterimol/B2: 2.68191	Sterimol/B3: 3.28417
Sterimol/B4: 7.73064	Sterimol/L: 12.8336

Surface and Volume Properties
Accessible surface: 476.561	Positive charged surface: 323.301	Negative charged surface: 153.26	Volume: 247.5
Hydrophobic surface: 455.141	Hydrophilic surface: 21.42

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.