MMsINC Database Search


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

MMsINC code: MMs00836596

Type: Neutral
Formula: C₁₈H₁₂ClN₃O₂

SMILES:

Clc1c2C=C3C(=NC(=O)NC3=O)N(c2ccc1)c1ccc(cc1)C

InChI:

InChI=1/C18H12ClN3O2/c1-10-5-7-11(8-6-10)22-15-4-2-3-14(19)12(15)9-13-16(22)20-18(24)21-17(13)23/h2-9H,1H3,(H,21,23,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=54.5069 kcal/mol

Physical Properties
Molecular Weight: 337.766 g/mol	logS: -6.01031	SlogP: 3.83182	Reactive groups: 0

Topological Properties
Globularity: 0.0768108	Sterimol/B1: 3.62327	Sterimol/B2: 3.62385	Sterimol/B3: 6.05023
Sterimol/B4: 6.2847	Sterimol/L: 14.1913

Surface and Volume Properties
Accessible surface: 533.207	Positive charged surface: 268.277	Negative charged surface: 264.93	Volume: 296.375
Hydrophobic surface: 392.459	Hydrophilic surface: 140.748

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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.