MMsINC Database Search


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MMsINC code: MMs03469970

Type: Neutral
Formula: C₁₁H₉ClN₄

SMILES:

Clc1cc2-c3c(nc(nc3N)N)Cc2cc1

InChI:

InChI=1/C11H9ClN4/c12-6-2-1-5-3-8-9(7(5)4-6)10(13)16-11(14)15-8/h1-2,4H,3H2,(H4,13,14,15,16)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=24.4795 kcal/mol

Physical Properties
Molecular Weight: 232.674 g/mol	logS: -4.11352	SlogP: 1.86557	Reactive groups: 0

Topological Properties
Globularity: 0.00830251	Sterimol/B1: 2.37834	Sterimol/B2: 2.37976	Sterimol/B3: 3.72211
Sterimol/B4: 5.02968	Sterimol/L: 12.9365

Surface and Volume Properties
Accessible surface: 418.483	Positive charged surface: 235.886	Negative charged surface: 170.873	Volume: 202.125
Hydrophobic surface: 243.311	Hydrophilic surface: 175.172

Pharmacophoric Properties
Hydrogen bond donors: 2	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.