MMsINC Database Search


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

MMsINC code: MMs01175915

Type: Neutral
Formula: C₁₄H₁₁ClN₂O

SMILES:

Clc1cc(N)ccc1-c1oc2cc(ccc2n1)C

InChI:

InChI=1/C14H11ClN2O/c1-8-2-5-12-13(6-8)18-14(17-12)10-4-3-9(16)7-11(10)15/h2-7H,16H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=58.8519 kcal/mol

Physical Properties
Molecular Weight: 258.708 g/mol	logS: -5.62964	SlogP: 4.03882	Reactive groups: 0

Topological Properties
Globularity: 0.00341663	Sterimol/B1: 2.10243	Sterimol/B2: 2.51214	Sterimol/B3: 3.82124
Sterimol/B4: 5.20259	Sterimol/L: 15.6252

Surface and Volume Properties
Accessible surface: 470.694	Positive charged surface: 258.341	Negative charged surface: 212.353	Volume: 235.5
Hydrophobic surface: 380.271	Hydrophilic surface: 90.423

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 1	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.