MMsINC Database Search


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

MMsINC code: MMs02659892

Type: Neutral
Formula: C₁₅H₁₂Cl₂N₄O

SMILES:

Clc1cc(ccc1Cl)COc1cc2c(nc(nc2N)N)cc1

InChI:

InChI=1/C15H12Cl2N4O/c16-11-3-1-8(5-12(11)17)7-22-9-2-4-13-10(6-9)14(18)21-15(19)20-13/h1-6H,7H2,(H4,18,19,20,21)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=34.4798 kcal/mol

Physical Properties
Molecular Weight: 335.194 g/mol	logS: -5.77604	SlogP: 3.9464	Reactive groups: 0

Topological Properties
Globularity: 0.0484553	Sterimol/B1: 2.44522	Sterimol/B2: 4.23759	Sterimol/B3: 4.94609
Sterimol/B4: 5.91511	Sterimol/L: 18.129

Surface and Volume Properties
Accessible surface: 553.629	Positive charged surface: 276.759	Negative charged surface: 271.675	Volume: 282.625
Hydrophobic surface: 358.447	Hydrophilic surface: 195.182

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.