MMsINC Database Search


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MMsINC code: MMs00599619

Type: Neutral
Formula: C₁₂H₉ClN₄

SMILES:

Clc1ncnc2ncn(c12)Cc1ccccc1

InChI:

InChI=1/C12H9ClN4/c13-11-10-12(15-7-14-11)16-8-17(10)6-9-4-2-1-3-5-9/h1-5,7-8H,6H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=29.5721 kcal/mol

Physical Properties
Molecular Weight: 244.685 g/mol	logS: -4.1794	SlogP: 2.7944	Reactive groups: 0

Topological Properties
Globularity: 0.105185	Sterimol/B1: 3.46849	Sterimol/B2: 3.58206	Sterimol/B3: 3.58324
Sterimol/B4: 5.13784	Sterimol/L: 13.9806

Surface and Volume Properties
Accessible surface: 433.286	Positive charged surface: 234.111	Negative charged surface: 199.175	Volume: 217.875
Hydrophobic surface: 316.35	Hydrophilic surface: 116.936

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.