MMsINC Database Search


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

MMsINC code: MMs02125350

Type: Neutral
Formula: C₉H₁₀Cl₂N₄

SMILES:

Clc1cc(N)cc(Cl)c1N=C1NCCN1

InChI:

InChI=1/C9H10Cl2N4/c10-6-3-5(12)4-7(11)8(6)15-9-13-1-2-14-9/h3-4H,1-2,12H2,(H2,13,14,15)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=28.9432 kcal/mol

Physical Properties
Molecular Weight: 245.113 g/mol	logS: -2.86126	SlogP: 1.7559	Reactive groups: 0

Topological Properties
Globularity: 0.108254	Sterimol/B1: 3.18318	Sterimol/B2: 3.55497	Sterimol/B3: 3.55812
Sterimol/B4: 5.96002	Sterimol/L: 12.4192

Surface and Volume Properties
Accessible surface: 426.376	Positive charged surface: 250.351	Negative charged surface: 176.025	Volume: 205.5
Hydrophobic surface: 286.816	Hydrophilic surface: 139.56

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 1	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.