MMsINC Database Search


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MMsINC code: MMs00006821

Type: Neutral
Formula: C₆H₇ClN₂

SMILES:

Clc1cc(N)c(N)cc1

InChI:

InChI=1/C6H7ClN2/c7-4-1-2-5(8)6(9)3-4/h1-3H,8-9H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=39.4239 kcal/mol

Physical Properties
Molecular Weight: 142.589 g/mol	logS: -1.56093	SlogP: 1.5044	Reactive groups: 0

Topological Properties
Globularity: 2.7431e-07	Sterimol/B1: 2.097	Sterimol/B2: 2.09844	Sterimol/B3: 3.10983
Sterimol/B4: 4.76599	Sterimol/L: 9.55357

Surface and Volume Properties
Accessible surface: 304.175	Positive charged surface: 159.817	Negative charged surface: 144.358	Volume: 128.125
Hydrophobic surface: 196.433	Hydrophilic surface: 107.742

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 0	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: no related molecules available.