MMsINC Database Search


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

MMsINC code: MMs03224686

Type: Neutral
Formula: C₁₈H₁₅ClN₄O₂

SMILES:

Clc1n(nc(C(OC)=O)c1N=Nc1ccc(cc1)C)-c1ccccc1

InChI:

InChI=1/C18H15ClN4O2/c1-12-8-10-13(11-9-12)20-21-15-16(18(24)25-2)22-23(17(15)19)14-6-4-3-5-7-14/h3-11H,1-2H3/b21-20+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=109.56 kcal/mol

Physical Properties
Molecular Weight: 354.797 g/mol	logS: -5.48571	SlogP: 5.03612	Reactive groups: 0

Topological Properties
Globularity: 0.0143292	Sterimol/B1: 2.68478	Sterimol/B2: 2.83858	Sterimol/B3: 4.35855
Sterimol/B4: 8.59779	Sterimol/L: 17.5579

Surface and Volume Properties
Accessible surface: 614.886	Positive charged surface: 340.209	Negative charged surface: 274.676	Volume: 322
Hydrophobic surface: 557.221	Hydrophilic surface: 57.665

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 4	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: 1	Oprea's lead like rule: 1

search links for this molecule:

Ions/Tautomers related molecules: no related molecules available.