MMsINC Database Search


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

MMsINC code: MMs01843103

Type: Neutral
Formula: C₁₉H₁₇Cl₂N₅

SMILES:

Clc1cc(Cl)ccc1CNC=1n2nc3nc(cc(c3c2N=C(C=1)C)C)C

InChI:

InChI=1/C19H17Cl2N5/c1-10-6-11(2)23-18-17(10)19-24-12(3)7-16(26(19)25-18)22-9-13-4-5-14(20)8-15(13)21/h4-8,22H,9H2,1-3H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=112.741 kcal/mol

Physical Properties
Molecular Weight: 386.286 g/mol	logS: -6.88169	SlogP: 5.31554	Reactive groups: 0

Topological Properties
Globularity: 0.0432551	Sterimol/B1: 3.56944	Sterimol/B2: 4.64326	Sterimol/B3: 5.00969
Sterimol/B4: 7.2788	Sterimol/L: 17.2021

Surface and Volume Properties
Accessible surface: 642.023	Positive charged surface: 319.991	Negative charged surface: 316.745	Volume: 344.375
Hydrophobic surface: 569.874	Hydrophilic surface: 72.149

Pharmacophoric Properties
Hydrogen bond donors: 1	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: 1	Oprea's lead like rule: 1

search links for this molecule:

Ions/Tautomers related molecules: no related molecules available.