MMsINC Database Search


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MMsINC code: MMs02819380

Type: Neutral
Formula: C₈H₁₀ClN₃O

SMILES:

ClCCNC(=O)Nc1cccnc1

InChI:

InChI=1/C8H10ClN3O/c9-3-5-11-8(13)12-7-2-1-4-10-6-7/h1-2,4,6H,3,5H2,(H2,11,12,13)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=25.3589 kcal/mol

Physical Properties
Molecular Weight: 199.641 g/mol	logS: -0.93533	SlogP: 1.4419	Reactive groups: 1

Topological Properties
Globularity: 0.023722	Sterimol/B1: 2.47663	Sterimol/B2: 2.50851	Sterimol/B3: 2.98538
Sterimol/B4: 5.12182	Sterimol/L: 14.5549

Surface and Volume Properties
Accessible surface: 404.905	Positive charged surface: 263.824	Negative charged surface: 141.081	Volume: 179.5
Hydrophobic surface: 250.47	Hydrophilic surface: 154.435

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.