MMsINC Database Search


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MMsINC code: MMs03028987

Type: Neutral
Formula: C₁₅H₁₈N₄

SMILES:

n1cccc(N)c1N1CCN(CC1)c1ccccc1

InChI:

InChI=1/C15H18N4/c16-14-7-4-8-17-15(14)19-11-9-18(10-12-19)13-5-2-1-3-6-13/h1-8H,9-12,16H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=187.382 kcal/mol

Physical Properties
Molecular Weight: 254.337 g/mol	logS: -1.95688	SlogP: 1.9904	Reactive groups: 0

Topological Properties
Globularity: 0.0826178	Sterimol/B1: 3.33194	Sterimol/B2: 3.45539	Sterimol/B3: 3.50794
Sterimol/B4: 3.85165	Sterimol/L: 15.9736

Surface and Volume Properties
Accessible surface: 490.314	Positive charged surface: 354.412	Negative charged surface: 135.902	Volume: 258
Hydrophobic surface: 412.826	Hydrophilic surface: 77.488

Pharmacophoric Properties
Hydrogen bond donors: 1	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.