MMsINC Database Search


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MMsINC code: MMs00187297

Type: Neutral
Formula: C₁₇H₂₀ClN₅O₃

SMILES:

Clc1cc(ccc1)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)9-11-5-4-6-12(18)7-11/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)=5.37627 kcal/mol

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

Topological Properties
Globularity: 0.0749571	Sterimol/B1: 3.23406	Sterimol/B2: 4.70837	Sterimol/B3: 4.81893
Sterimol/B4: 6.03633	Sterimol/L: 17.2272

Surface and Volume Properties
Accessible surface: 628.969	Positive charged surface: 423.879	Negative charged surface: 205.091	Volume: 341
Hydrophobic surface: 463.44	Hydrophilic surface: 165.529

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

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Ions/Tautomers related molecules: no related molecules available.