MMsINC Database Search


	Search \| Help \| MolPaint \| Roadmap \| Credits \| Feedback

MMsINC code: MMs00604017

Type: Neutral
Formula: C₁₆H₁₇N₃

SMILES:

n1c2c(n(C)c1CNc1ccc(cc1)C)cccc2

InChI:

InChI=1/C16H17N3/c1-12-7-9-13(10-8-12)17-11-16-18-14-5-3-4-6-15(14)19(16)2/h3-10,17H,11H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=56.335 kcal/mol

Physical Properties
Molecular Weight: 251.333 g/mol	logS: -3.56869	SlogP: 4.11942	Reactive groups: 0

Topological Properties
Globularity: 0.0579905	Sterimol/B1: 3.46983	Sterimol/B2: 3.65931	Sterimol/B3: 4.22513
Sterimol/B4: 4.486	Sterimol/L: 16.702

Surface and Volume Properties
Accessible surface: 516.903	Positive charged surface: 323.374	Negative charged surface: 193.529	Volume: 261.25
Hydrophobic surface: 471.891	Hydrophilic surface: 45.012

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

search links for this molecule:

Ions/Tautomers related molecules

MMs00604018
CHEMBRIDGE-ZINC00301578