MMsINC Database Search


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MMsINC code: MMs02818734

Type: Neutral
Formula: C₁₅H₁₅N₃

SMILES:

n1cc2ncn(c2cc1)CCCc1ccccc1

InChI:

InChI=1/C15H15N3/c1-2-5-13(6-3-1)7-4-10-18-12-17-14-11-16-9-8-15(14)18/h1-3,5-6,8-9,11-12H,4,7,10H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=48.3411 kcal/mol

Physical Properties
Molecular Weight: 237.306 g/mol	logS: -2.47159	SlogP: 3.33047	Reactive groups: 0

Topological Properties
Globularity: 0.0913081	Sterimol/B1: 2.35226	Sterimol/B2: 3.84388	Sterimol/B3: 4.58063
Sterimol/B4: 5.40282	Sterimol/L: 14.4219

Surface and Volume Properties
Accessible surface: 482.999	Positive charged surface: 330.468	Negative charged surface: 152.53	Volume: 246.75
Hydrophobic surface: 438.104	Hydrophilic surface: 44.895

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.