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MMsINC code: MMs00057827

Type: Neutral
Formula: C₁₇H₂₀ClN₅O₃

SMILES:

ClCC(O)Cn1c2c(nc1NCc1ccccc1)N(C)C(=O)N(C)C2=O

InChI:

InChI=1/C17H20ClN5O3/c1-21-14-13(15(25)22(2)17(21)26)23(10-12(24)8-18)16(20-14)19-9-11-6-4-3-5-7-11/h3-7,12,24H,8-10H2,1-2H3,(H,19,20)/t12-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=9.55091 kcal/mol

Physical Properties
Molecular Weight: 377.832 g/mol	logS: -3.41717	SlogP: 2.2695	Reactive groups: 1

Topological Properties
Globularity: 0.0661195	Sterimol/B1: 2.03771	Sterimol/B2: 3.12848	Sterimol/B3: 4.30162
Sterimol/B4: 10.7691	Sterimol/L: 16.8771

Surface and Volume Properties
Accessible surface: 625.584	Positive charged surface: 412.072	Negative charged surface: 213.513	Volume: 337.375
Hydrophobic surface: 435.124	Hydrophilic surface: 190.46

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.