MMsINC Database Search


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

MMsINC code: MMs00759098

Type: Neutral
Formula: C₁₅H₁₃ClN₂

SMILES:

Clc1ccc(N2N=CCC2c2ccccc2)cc1

InChI:

InChI=1/C15H13ClN2/c16-13-6-8-14(9-7-13)18-15(10-11-17-18)12-4-2-1-3-5-12/h1-9,11,15H,10H2/t15-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=70.9047 kcal/mol

Physical Properties
Molecular Weight: 256.736 g/mol	logS: -3.84754	SlogP: 4.3727	Reactive groups: 0

Topological Properties
Globularity: 0.210611	Sterimol/B1: 2.33918	Sterimol/B2: 3.35042	Sterimol/B3: 4.45608
Sterimol/B4: 7.95774	Sterimol/L: 12.0286

Surface and Volume Properties
Accessible surface: 471.208	Positive charged surface: 254.073	Negative charged surface: 217.135	Volume: 246
Hydrophobic surface: 432.761	Hydrophilic surface: 38.447

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 1	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.