MMsINC Database Search


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MMsINC code: MMs02323379

Type: Neutral
Formula: C₈H₉ClN₄O₂

SMILES:

ClCc1[nH]c2c(n1)N(C)C(=O)N(C)C2=O

InChI:

InChI=1/C8H9ClN4O2/c1-12-6-5(10-4(3-9)11-6)7(14)13(2)8(12)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)=-14.8158 kcal/mol

Physical Properties
Molecular Weight: 228.639 g/mol	logS: -1.36498	SlogP: 1.0567	Reactive groups: 1

Topological Properties
Globularity: 0.0395819	Sterimol/B1: 1.969	Sterimol/B2: 2.32055	Sterimol/B3: 3.62
Sterimol/B4: 7.16042	Sterimol/L: 12.0487

Surface and Volume Properties
Accessible surface: 403.942	Positive charged surface: 264.433	Negative charged surface: 139.51	Volume: 188.375
Hydrophobic surface: 198.903	Hydrophilic surface: 205.039

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.