MMsINC Database Search


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

MMsINC code: MMs01766256

Type: Neutral
Formula: C₁₉H₁₄ClN₃O₂

SMILES:

Clc1cc(N2C(=O)C3N(Cc4[nH]c5c(c4C3)cccc5)C2=O)ccc1

InChI:

InChI=1/C19H14ClN3O2/c20-11-4-3-5-12(8-11)23-18(24)17-9-14-13-6-1-2-7-15(13)21-16(14)10-22(17)19(23)25/h1-8,17,21H,9-10H2/t17-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=65.5008 kcal/mol

Physical Properties
Molecular Weight: 351.793 g/mol	logS: -4.88124	SlogP: 3.98117	Reactive groups: 0

Topological Properties
Globularity: 0.0438578	Sterimol/B1: 2.46783	Sterimol/B2: 3.06965	Sterimol/B3: 4.59085
Sterimol/B4: 5.90707	Sterimol/L: 17.3577

Surface and Volume Properties
Accessible surface: 556.435	Positive charged surface: 284.211	Negative charged surface: 266.66	Volume: 310.625
Hydrophobic surface: 457.251	Hydrophilic surface: 99.184

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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.