MMsINC Database Search


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

MMsINC code: MMs01827312

Type: Neutral
Formula: C₁₇H₂₀ClN₅O₃

SMILES:

Clc1ccc(cc1)Cn1c2c(nc1NC(CO)C)N(C)C(=O)N(C)C2=O

InChI:

InChI=1/C17H20ClN5O3/c1-10(9-24)19-16-20-14-13(15(25)22(3)17(26)21(14)2)23(16)8-11-4-6-12(18)7-5-11/h4-7,10,24H,8-9H2,1-3H3,(H,19,20)/t10-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=12.4058 kcal/mol

Physical Properties
Molecular Weight: 377.832 g/mol	logS: -3.71339	SlogP: 2.2857	Reactive groups: 0

Topological Properties
Globularity: 0.12151	Sterimol/B1: 2.84888	Sterimol/B2: 2.97261	Sterimol/B3: 5.11584
Sterimol/B4: 10.8768	Sterimol/L: 14.472

Surface and Volume Properties
Accessible surface: 601.694	Positive charged surface: 408.244	Negative charged surface: 193.45	Volume: 339.25
Hydrophobic surface: 451.615	Hydrophilic surface: 150.079

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 4	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.