MMsINC Database Search


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

MMsINC code: MMs02133023

Type: Neutral
Formula: C₁₈H₁₇ClN₄

SMILES:

Clc1c(nc(nc1N(Cc1ccccc1)C)-c1ncccc1)C

InChI:

InChI=1/C18H17ClN4/c1-13-16(19)18(23(2)12-14-8-4-3-5-9-14)22-17(21-13)15-10-6-7-11-20-15/h3-11H,12H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=129.447 kcal/mol

Physical Properties
Molecular Weight: 324.815 g/mol	logS: -4.73831	SlogP: 4.40322	Reactive groups: 0

Topological Properties
Globularity: 0.0546462	Sterimol/B1: 2.0883	Sterimol/B2: 3.24468	Sterimol/B3: 3.99946
Sterimol/B4: 9.49184	Sterimol/L: 16.6661

Surface and Volume Properties
Accessible surface: 574.343	Positive charged surface: 361.066	Negative charged surface: 213.277	Volume: 313.25
Hydrophobic surface: 538.041	Hydrophilic surface: 36.302

Pharmacophoric Properties
Hydrogen bond donors: 0	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

search links for this molecule:

Ions/Tautomers related molecules: no related molecules available.