MMsINC Database Search


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

MMsINC code: MMs00187299

Type: Neutral
Formula: C₁₇H₂₀ClN₅O₃

SMILES:

Clc1ccc(cc1)CN1C(=O)c2n(C)c(nc2N(C)C1=O)NCC(O)C

InChI:

InChI=1/C17H20ClN5O3/c1-10(24)8-19-16-20-14-13(21(16)2)15(25)23(17(26)22(14)3)9-11-4-6-12(18)7-5-11/h4-7,10,24H,8-9H2,1-3H3,(H,19,20)/t10-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=6.13486 kcal/mol

Physical Properties
Molecular Weight: 377.832 g/mol	logS: -3.71339	SlogP: 2.704	Reactive groups: 0

Topological Properties
Globularity: 0.0777115	Sterimol/B1: 4.29051	Sterimol/B2: 4.67109	Sterimol/B3: 4.85038
Sterimol/B4: 5.26775	Sterimol/L: 18.1005

Surface and Volume Properties
Accessible surface: 633.543	Positive charged surface: 427.107	Negative charged surface: 206.437	Volume: 339.375
Hydrophobic surface: 469.316	Hydrophilic surface: 164.227

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.