MMsINC Database Search


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

MMsINC code: MMs03450797

Type: Neutral
Formula: C₁₇H₁₁Cl₂N₅O

SMILES:

Clc1cccc(Cl)c1Oc1nc(nc(Nc2ccc(cc2)C#N)c1)N

InChI:

InChI=1/C17H11Cl2N5O/c18-12-2-1-3-13(19)16(12)25-15-8-14(23-17(21)24-15)22-11-6-4-10(9-20)5-7-11/h1-8H,(H3,21,22,23,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=38.9315 kcal/mol

Physical Properties
Molecular Weight: 372.215 g/mol	logS: -6.45542	SlogP: 4.77318	Reactive groups: 0

Topological Properties
Globularity: 0.0538187	Sterimol/B1: 3.59788	Sterimol/B2: 4.20981	Sterimol/B3: 4.75785
Sterimol/B4: 5.05135	Sterimol/L: 18.3296

Surface and Volume Properties
Accessible surface: 598.145	Positive charged surface: 285.294	Negative charged surface: 312.851	Volume: 316.5
Hydrophobic surface: 412.92	Hydrophilic surface: 185.225

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.