MMsINC Database Search


	Search \| Help \| MolPaint \| Roadmap \| Credits \| Feedback

MMsINC code: MMs02818938

Type: Neutral
Formula: C₈H₉ClN₄O₂

SMILES:

ClCc1nc2N(C)C(=O)NC(=O)c2n1C

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=-20.3182 kcal/mol

Physical Properties
Molecular Weight: 228.639 g/mol	logS: -1.36498	SlogP: 1.0841	Reactive groups: 1

Topological Properties
Globularity: 0.044753	Sterimol/B1: 2.51235	Sterimol/B2: 3.34646	Sterimol/B3: 3.66286
Sterimol/B4: 5.49778	Sterimol/L: 11.0427

Surface and Volume Properties
Accessible surface: 396.128	Positive charged surface: 254.026	Negative charged surface: 142.102	Volume: 187.125
Hydrophobic surface: 177.638	Hydrophilic surface: 218.49

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

search links for this molecule:

Ions/Tautomers related molecules: no related molecules available.