MMsINC Database Search


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MMsINC code: MMs02257132

Type: Neutral
Formula: C₈H₉ClN₂

SMILES:

Clc1nc(nc2c1CCC2)C

InChI:

InChI=1/C8H9ClN2/c1-5-10-7-4-2-3-6(7)8(9)11-5/h2-4H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=17.3049 kcal/mol

Physical Properties
Molecular Weight: 168.627 g/mol	logS: -1.89917	SlogP: 1.92706	Reactive groups: 0

Topological Properties
Globularity: 0.0606936	Sterimol/B1: 2.68524	Sterimol/B2: 2.79459	Sterimol/B3: 3.3398
Sterimol/B4: 5.85539	Sterimol/L: 10.5242

Surface and Volume Properties
Accessible surface: 352.187	Positive charged surface: 205.057	Negative charged surface: 147.129	Volume: 155.75
Hydrophobic surface: 309.757	Hydrophilic surface: 42.43

Pharmacophoric Properties
Hydrogen bond donors: 0	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.