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MMsINC code: MMs02457539

Type: Neutral
Formula: C₈H₉ClN₄O₂

SMILES:

Clc1[nH]c2c(n1)N(CC)C(=O)N(C)C2=O

InChI:

InChI=1/C8H9ClN4O2/c1-3-13-5-4(10-7(9)11-5)6(14)12(2)8(13)15/h3H2,1-2H3,(H,10,11)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=-21.7458 kcal/mol

Physical Properties
Molecular Weight: 228.639 g/mol	logS: -2.45756	SlogP: 1.095	Reactive groups: 0

Topological Properties
Globularity: 0.08994	Sterimol/B1: 2.07064	Sterimol/B2: 2.13382	Sterimol/B3: 3.3989
Sterimol/B4: 8.16422	Sterimol/L: 9.9429

Surface and Volume Properties
Accessible surface: 395.494	Positive charged surface: 231.512	Negative charged surface: 163.981	Volume: 186
Hydrophobic surface: 243.169	Hydrophilic surface: 152.325

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 4	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.