MMsINC Database Search


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MMsINC code: MMs00187285

Type: Neutral
Formula: C₁₇H₂₀ClN₅O₃

SMILES:

Clc1cc(ccc1)Cn1c2c(nc1NCC(O)C)N(C)C(=O)N(C)C2=O

InChI:

InChI=1/C17H20ClN5O3/c1-10(24)8-19-16-20-14-13(15(25)22(3)17(26)21(14)2)23(16)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)=12.0031 kcal/mol

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

Topological Properties
Globularity: 0.103126	Sterimol/B1: 3.31866	Sterimol/B2: 4.10208	Sterimol/B3: 4.18416
Sterimol/B4: 8.69389	Sterimol/L: 15.2164

Surface and Volume Properties
Accessible surface: 616.651	Positive charged surface: 409.075	Negative charged surface: 207.576	Volume: 339.375
Hydrophobic surface: 452.673	Hydrophilic surface: 163.978

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.