MMsINC Database Search


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

MMsINC code: MMs02818867

Type: Neutral
Formula: C₉H₁₂ClN₃O

SMILES:

ClCCNC(=O)Nc1nccc(c1)C

InChI:

InChI=1/C9H12ClN3O/c1-7-2-4-11-8(6-7)13-9(14)12-5-3-10/h2,4,6H,3,5H2,1H3,(H2,11,12,13,14)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=9.95716 kcal/mol

Physical Properties
Molecular Weight: 213.668 g/mol	logS: -1.72051	SlogP: 1.75032	Reactive groups: 1

Topological Properties
Globularity: 0.0145806	Sterimol/B1: 2.41855	Sterimol/B2: 2.42807	Sterimol/B3: 2.52507
Sterimol/B4: 5.51019	Sterimol/L: 15.4932

Surface and Volume Properties
Accessible surface: 433.925	Positive charged surface: 276.061	Negative charged surface: 157.864	Volume: 197.25
Hydrophobic surface: 278.477	Hydrophilic surface: 155.448

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

search links for this molecule:

Ions/Tautomers related molecules: no related molecules available.