MMsINC Database Search


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

MMsINC code: MMs01064931

Type: Neutral
Formula: C₁₆H₁₆ClN₅O

SMILES:

Clc1cc(Nc2ncnc3n4CCCCc4nc23)c(OC)cc1

InChI:

InChI=1/C16H16ClN5O/c1-23-12-6-5-10(17)8-11(12)20-15-14-16(19-9-18-15)22-7-3-2-4-13(22)21-14/h5-6,8-9H,2-4,7H2,1H3,(H,18,19,20)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=84.0569 kcal/mol

Physical Properties
Molecular Weight: 329.791 g/mol	logS: -4.50143	SlogP: 3.83457	Reactive groups: 0

Topological Properties
Globularity: 0.0210001	Sterimol/B1: 2.45311	Sterimol/B2: 2.50855	Sterimol/B3: 3.32543
Sterimol/B4: 8.58995	Sterimol/L: 15.8547

Surface and Volume Properties
Accessible surface: 556.288	Positive charged surface: 399.562	Negative charged surface: 156.726	Volume: 293.125
Hydrophobic surface: 463.897	Hydrophilic surface: 92.391

Pharmacophoric Properties
Hydrogen bond donors: 1	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.