MMsINC Database Search


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MMsINC code: MMs02625440

Type: Neutral
Formula: C₁₀H₉ClN₂

SMILES:

Clc1ccc(cc1)-c1nc[nH]c1C

InChI:

InChI=1/C10H9ClN2/c1-7-10(13-6-12-7)8-2-4-9(11)5-3-8/h2-6H,1H3,(H,12,13)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=33.5997 kcal/mol

Physical Properties
Molecular Weight: 192.649 g/mol	logS: -3.43196	SlogP: 3.03852	Reactive groups: 0

Topological Properties
Globularity: 0.0462756	Sterimol/B1: 2.10645	Sterimol/B2: 2.12141	Sterimol/B3: 3.10869
Sterimol/B4: 5.59117	Sterimol/L: 12.3082

Surface and Volume Properties
Accessible surface: 381.585	Positive charged surface: 210.116	Negative charged surface: 171.469	Volume: 182.25
Hydrophobic surface: 336.003	Hydrophilic surface: 45.582

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 2	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.