MMsINC Database Search


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MMsINC code: MMs02168600

Type: Neutral
Formula: C₁₇H₁₇N₃

SMILES:

n1c2c(cccc2)c(NCCN)cc1-c1ccccc1

InChI:

InChI=1/C17H17N3/c18-10-11-19-17-12-16(13-6-2-1-3-7-13)20-15-9-5-4-8-14(15)17/h1-9,12H,10-11,18H2,(H,19,20)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=87.9761 kcal/mol

Physical Properties
Molecular Weight: 263.344 g/mol	logS: -3.85642	SlogP: 3.2724	Reactive groups: 0

Topological Properties
Globularity: 0.0103621	Sterimol/B1: 2.31956	Sterimol/B2: 2.44471	Sterimol/B3: 4.06854
Sterimol/B4: 8.81511	Sterimol/L: 13.4366

Surface and Volume Properties
Accessible surface: 526.833	Positive charged surface: 318.108	Negative charged surface: 197.654	Volume: 271.75
Hydrophobic surface: 426.157	Hydrophilic surface: 100.676

Pharmacophoric Properties
Hydrogen bond donors: 2	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

MMs02168602
MAYBRIDGE-ZINC04336321