MMsINC Database Search


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

MMsINC code: MMs03491771

Type: Neutral
Formula: C₉H₁₀Cl₂N₄

SMILES:

Clc1ccc(Cl)cc1C(NN=C(N)N)=C

InChI:

InChI=1/C9H10Cl2N4/c1-5(14-15-9(12)13)7-4-6(10)2-3-8(7)11/h2-4,14H,1H2,(H4,12,13,15)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=25.1765 kcal/mol

Physical Properties
Molecular Weight: 245.113 g/mol	logS: -3.40663	SlogP: 1.7421	Reactive groups: 1

Topological Properties
Globularity: 0.0661991	Sterimol/B1: 2.11718	Sterimol/B2: 2.99024	Sterimol/B3: 4.58511
Sterimol/B4: 5.88209	Sterimol/L: 13.5687

Surface and Volume Properties
Accessible surface: 441.664	Positive charged surface: 211.882	Negative charged surface: 229.781	Volume: 209.625
Hydrophobic surface: 261.571	Hydrophilic surface: 180.093

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.