MMsINC Database Search


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MMsINC code: MMs02028398

Type: Neutral
Formula: C₆H₅ClN₄

SMILES:

Clc1nc2n(cnc2cn1)C

InChI:

InChI=1/C6H5ClN4/c1-11-3-9-4-2-8-6(7)10-5(4)11/h2-3H,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=27.5904 kcal/mol

Physical Properties
Molecular Weight: 168.587 g/mol	logS: -2.70198	SlogP: 1.3759	Reactive groups: 1

Topological Properties
Globularity: 0.022574	Sterimol/B1: 2.10254	Sterimol/B2: 2.51318	Sterimol/B3: 3.76157
Sterimol/B4: 4.75303	Sterimol/L: 9.82191

Surface and Volume Properties
Accessible surface: 329.863	Positive charged surface: 211.19	Negative charged surface: 118.673	Volume: 139.625
Hydrophobic surface: 265.942	Hydrophilic surface: 63.921

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 3	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.