MMsINC Database Search


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

MMsINC code: MMs02860545

Type: Neutral
Formula: C₁₈H₁₈ClN₅

SMILES:

Clc1ccc(cc1)C1N(CCC1)c1cc2c(nc(nc2N)N)cc1

InChI:

InChI=1/C18H18ClN5/c19-12-5-3-11(4-6-12)16-2-1-9-24(16)13-7-8-15-14(10-13)17(20)23-18(21)22-15/h3-8,10,16H,1-2,9H2,(H4,20,21,22,23)/t16-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=94.9305 kcal/mol

Physical Properties
Molecular Weight: 339.83 g/mol	logS: -5.47116	SlogP: 3.8846	Reactive groups: 0

Topological Properties
Globularity: 0.0838551	Sterimol/B1: 2.77524	Sterimol/B2: 4.03204	Sterimol/B3: 5.11977
Sterimol/B4: 6.89584	Sterimol/L: 15.8826

Surface and Volume Properties
Accessible surface: 566.611	Positive charged surface: 346.053	Negative charged surface: 215.368	Volume: 310.875
Hydrophobic surface: 375.567	Hydrophilic surface: 191.044

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.