MMsINC Database Search


	Search \| Help \| MolPaint \| Roadmap \| Credits \| Feedback

MMsINC code: MMs00213110

Type: Neutral
Formula: C₁₉H₁₈ClN₅O

SMILES:

Clc1cc(NC(Nc2nc(cc(n2)C)C)=N)c(Oc2ccccc2)cc1

InChI:

InChI=1/C19H18ClN5O/c1-12-10-13(2)23-19(22-12)25-18(21)24-16-11-14(20)8-9-17(16)26-15-6-4-3-5-7-15/h3-11H,1-2H3,(H3,21,22,23,24,25)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=63.3044 kcal/mol

Physical Properties
Molecular Weight: 367.84 g/mol	logS: -6.10119	SlogP: 4.99791	Reactive groups: 0

Topological Properties
Globularity: 0.136441	Sterimol/B1: 3.59481	Sterimol/B2: 4.97977	Sterimol/B3: 5.58256
Sterimol/B4: 7.09461	Sterimol/L: 15.4991

Surface and Volume Properties
Accessible surface: 649.83	Positive charged surface: 380.344	Negative charged surface: 269.487	Volume: 343
Hydrophobic surface: 554.694	Hydrophilic surface: 95.136

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 3	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

search links for this molecule:

Ions/Tautomers related molecules: no related molecules available.