MMsINC Database Search


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MMsINC code: MMs01895481

Type: Neutral
Formula: C₁₇H₂₀ClN₅O

SMILES:

Clc1ccc(cc1)/C(=N/Nc1nc(nc(c1)C)N1CCOCC1)/C

InChI:

InChI=1/C17H20ClN5O/c1-12-11-16(20-17(19-12)23-7-9-24-10-8-23)22-21-13(2)14-3-5-15(18)6-4-14/h3-6,11H,7-10H2,1-2H3,(H,19,20,22)/b21-13+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=114.068 kcal/mol

Physical Properties
Molecular Weight: 345.834 g/mol	logS: -4.3955	SlogP: 3.11112	Reactive groups: 0

Topological Properties
Globularity: 0.0246061	Sterimol/B1: 2.38601	Sterimol/B2: 2.80754	Sterimol/B3: 3.33077
Sterimol/B4: 9.19193	Sterimol/L: 15.2599

Surface and Volume Properties
Accessible surface: 616.317	Positive charged surface: 389.441	Negative charged surface: 226.876	Volume: 326.25
Hydrophobic surface: 542.97	Hydrophilic surface: 73.347

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 4	Acid groups: 0	Basic groups: 0
Chiral centers: 0

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.