MMsINC Database Search


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

MMsINC code: MMs00873742

Type: Neutral
Formula: C₁₆H₁₈ClN₅O₃

SMILES:

Clc1ccccc1Cn1c2c(nc1NCCO)N(C)C(=O)N(C)C2=O

InChI:

InChI=1/C16H18ClN5O3/c1-20-13-12(14(24)21(2)16(20)25)22(15(19-13)18-7-8-23)9-10-5-3-4-6-11(10)17/h3-6,23H,7-9H2,1-2H3,(H,18,19)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=16.6456 kcal/mol

Physical Properties
Molecular Weight: 363.805 g/mol	logS: -3.38618	SlogP: 1.8972	Reactive groups: 0

Topological Properties
Globularity: 0.119566	Sterimol/B1: 2.28581	Sterimol/B2: 2.37355	Sterimol/B3: 4.93681
Sterimol/B4: 10.1657	Sterimol/L: 14.1546

Surface and Volume Properties
Accessible surface: 566.782	Positive charged surface: 407.566	Negative charged surface: 159.216	Volume: 321
Hydrophobic surface: 420.108	Hydrophilic surface: 146.674

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 4	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.