MMsINC Database Search


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MMsINC code: MMs02614351

Type: Neutral
Formula: C₁₈H₁₆N₄

SMILES:

n1c(cc(nc1-c1ncccc1)NCC=C)-c1ccccc1

InChI:

InChI=1/C18H16N4/c1-2-11-20-17-13-16(14-8-4-3-5-9-14)21-18(22-17)15-10-6-7-12-19-15/h2-10,12-13H,1,11H2,(H,20,21,22)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=61.785 kcal/mol

Physical Properties
Molecular Weight: 288.354 g/mol	logS: -4.68319	SlogP: 3.8035	Reactive groups: 0

Topological Properties
Globularity: 0.0141525	Sterimol/B1: 2.26636	Sterimol/B2: 2.42173	Sterimol/B3: 3.19114
Sterimol/B4: 11.2957	Sterimol/L: 14.952

Surface and Volume Properties
Accessible surface: 569.124	Positive charged surface: 340.047	Negative charged surface: 223.623	Volume: 294
Hydrophobic surface: 435.531	Hydrophilic surface: 133.593

Pharmacophoric Properties
Hydrogen bond donors: 1	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.