MMsINC Database Search


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MMsINC code: MMs01113862

Type: Neutral
Formula: C₁₉H₂₃ClN₈

SMILES:

Clc1n(nc(C)c1\C=N\Nc1nc(nc(N(C)C)c1)N(C)C)-c1ccccc1

InChI:

InChI=1/C19H23ClN8/c1-13-15(18(20)28(25-13)14-9-7-6-8-10-14)12-21-24-16-11-17(26(2)3)23-19(22-16)27(4)5/h6-12H,1-5H3,(H,22,23,24)/b21-12+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=84.6371 kcal/mol

Physical Properties
Molecular Weight: 398.902 g/mol	logS: -4.5017	SlogP: 3.20212	Reactive groups: 0

Topological Properties
Globularity: 0.014056	Sterimol/B1: 1.969	Sterimol/B2: 2.64159	Sterimol/B3: 2.90949
Sterimol/B4: 10.3537	Sterimol/L: 19.0345

Surface and Volume Properties
Accessible surface: 676.141	Positive charged surface: 498.798	Negative charged surface: 177.343	Volume: 383.125
Hydrophobic surface: 588.838	Hydrophilic surface: 87.303

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.