MMsINC Database Search


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MMsINC code: MMs00046207

Type: Neutral
Formula: C₁₁H₁₀Cl₂N₂

SMILES:

Clc1ccc(cc1)Cn1ccnc1CCl

InChI:

InChI=1/C11H10Cl2N2/c12-7-11-14-5-6-15(11)8-9-1-3-10(13)4-2-9/h1-6H,7-8H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=38.9903 kcal/mol

Physical Properties
Molecular Weight: 241.121 g/mol	logS: -2.95596	SlogP: 3.8564	Reactive groups: 1

Topological Properties
Globularity: 0.149779	Sterimol/B1: 2.88939	Sterimol/B2: 3.1474	Sterimol/B3: 3.76174
Sterimol/B4: 5.94772	Sterimol/L: 12.1817

Surface and Volume Properties
Accessible surface: 430.318	Positive charged surface: 200.378	Negative charged surface: 229.94	Volume: 213.125
Hydrophobic surface: 310.258	Hydrophilic surface: 120.06

Pharmacophoric Properties
Hydrogen bond donors: 0	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

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Ions/Tautomers related molecules

MMs00046208
APOLLO-ZINC00161408