MMsINC Database Search


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MMsINC code: MMs02171871

Type: Neutral
Formula: C₈H₇ClN₄

SMILES:

Clc1ccc(-n2nnnc2C)cc1

InChI:

InChI=1/C8H7ClN4/c1-6-10-11-12-13(6)8-4-2-7(9)3-5-8/h2-5H,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=48.124 kcal/mol

Physical Properties
Molecular Weight: 194.625 g/mol	logS: -1.77991	SlogP: 1.62412	Reactive groups: 0

Topological Properties
Globularity: 0.0711069	Sterimol/B1: 2.13811	Sterimol/B2: 2.40834	Sterimol/B3: 3.30453
Sterimol/B4: 5.29681	Sterimol/L: 11.6517

Surface and Volume Properties
Accessible surface: 364.075	Positive charged surface: 129.706	Negative charged surface: 200.367	Volume: 169.375
Hydrophobic surface: 315.642	Hydrophilic surface: 48.433

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.