MMsINC Database Search


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MMsINC code: MMs02224331

Type: Neutral
Formula: C₁₁H₈ClN₅

SMILES:

Clc1ccc(-n2c3ncnc(N)c3nc2)cc1

InChI:

InChI=1/C11H8ClN5/c12-7-1-3-8(4-2-7)17-6-16-9-10(13)14-5-15-11(9)17/h1-6H,(H2,13,14,15)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=62.7891 kcal/mol

Physical Properties
Molecular Weight: 245.673 g/mol	logS: -3.95624	SlogP: 2.0511	Reactive groups: 0

Topological Properties
Globularity: 0.0448425	Sterimol/B1: 2.1715	Sterimol/B2: 3.05229	Sterimol/B3: 3.42594
Sterimol/B4: 5.69492	Sterimol/L: 14.5869

Surface and Volume Properties
Accessible surface: 433.561	Positive charged surface: 253.905	Negative charged surface: 179.656	Volume: 210.125
Hydrophobic surface: 279.617	Hydrophilic surface: 153.944

Pharmacophoric Properties
Hydrogen bond donors: 1	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.