MMsINC Database Search


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MMsINC code: MMs02820211

Type: Neutral
Formula: C₈H₇ClN₂

SMILES:

Clc1cc2ncn(c2cc1)C

InChI:

InChI=1/C8H7ClN2/c1-11-5-10-7-4-6(9)2-3-8(7)11/h2-5H,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=17.1915 kcal/mol

Physical Properties
Molecular Weight: 166.611 g/mol	logS: -2.43288	SlogP: 2.5859	Reactive groups: 0

Topological Properties
Globularity: 0.0175985	Sterimol/B1: 2.10204	Sterimol/B2: 2.51312	Sterimol/B3: 2.95204
Sterimol/B4: 4.67805	Sterimol/L: 11.346

Surface and Volume Properties
Accessible surface: 338.073	Positive charged surface: 193.514	Negative charged surface: 144.559	Volume: 152.625
Hydrophobic surface: 309.927	Hydrophilic surface: 28.146

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: no related molecules available.