MMsINC Database Search


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

MMsINC code: MMs02300078

Type: Neutral
Formula: C₁₉H₁₇ClN₄O

SMILES:

Clc1cc(Nc2ncnc(N)c2\C=C\c2ccccc2OC)ccc1

InChI:

InChI=1/C19H17ClN4O/c1-25-17-8-3-2-5-13(17)9-10-16-18(21)22-12-23-19(16)24-15-7-4-6-14(20)11-15/h2-12H,1H3,(H3,21,22,23,24)/b10-9+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=97.6798 kcal/mol

Physical Properties
Molecular Weight: 352.825 g/mol	logS: -5.28341	SlogP: 4.6348	Reactive groups: 0

Topological Properties
Globularity: 0.069196	Sterimol/B1: 2.16148	Sterimol/B2: 4.77007	Sterimol/B3: 5.4647
Sterimol/B4: 5.47076	Sterimol/L: 16.9566

Surface and Volume Properties
Accessible surface: 611.624	Positive charged surface: 375.377	Negative charged surface: 236.247	Volume: 330.875
Hydrophobic surface: 485.718	Hydrophilic surface: 125.906

Pharmacophoric Properties
Hydrogen bond donors: 2	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.