MMsINC Database Search


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

MMsINC code: MMs00873637

Type: Neutral
Formula: C₁₆H₁₇Cl₂N₅O₃

SMILES:

Clc1cc(ccc1Cl)Cn1c2c(nc1NCCO)N(C)C(=O)N(C)C2=O

InChI:

InChI=1/C16H17Cl2N5O3/c1-21-13-12(14(25)22(2)16(21)26)23(15(20-13)19-5-6-24)8-9-3-4-10(17)11(18)7-9/h3-4,7,24H,5-6,8H2,1-2H3,(H,19,20)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=14.4071 kcal/mol

Physical Properties
Molecular Weight: 398.25 g/mol	logS: -4.12047	SlogP: 2.5506	Reactive groups: 0

Topological Properties
Globularity: 0.114623	Sterimol/B1: 2.17274	Sterimol/B2: 3.18894	Sterimol/B3: 5.00528
Sterimol/B4: 10.5195	Sterimol/L: 14.0629

Surface and Volume Properties
Accessible surface: 607.782	Positive charged surface: 390.366	Negative charged surface: 217.416	Volume: 336.375
Hydrophobic surface: 461.288	Hydrophilic surface: 146.494

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.