MMsINC Database Search


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MMsINC code: MMs01829580

Type: Neutral
Formula: C₁₇H₂₀ClN₅O₃

SMILES:

Clc1ccccc1CN1C(=O)c2n(C)c(nc2N(C)C1=O)NC(CO)C

InChI:

InChI=1/C17H20ClN5O3/c1-10(9-24)19-16-20-14-13(21(16)2)15(25)23(17(26)22(14)3)8-11-6-4-5-7-12(11)18/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)=22.5058 kcal/mol

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

Topological Properties
Globularity: 0.0961514	Sterimol/B1: 2.46064	Sterimol/B2: 5.027	Sterimol/B3: 5.12352
Sterimol/B4: 5.61147	Sterimol/L: 16.1614

Surface and Volume Properties
Accessible surface: 608.6	Positive charged surface: 435.632	Negative charged surface: 172.968	Volume: 338.375
Hydrophobic surface: 465.34	Hydrophilic surface: 143.26

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.