MMsINC Database Search


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

MMsINC code: MMs00304853

Type: Neutral
Formula: C₁₅H₁₄ClN₃O₂

SMILES:

Clc1ccc(cc1)CNC(=O)C(=O)NCc1cccnc1

InChI:

InChI=1/C15H14ClN3O2/c16-13-5-3-11(4-6-13)9-18-14(20)15(21)19-10-12-2-1-7-17-8-12/h1-8H,9-10H2,(H,18,20)(H,19,21)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=49.7552 kcal/mol

Physical Properties
Molecular Weight: 303.749 g/mol	logS: -2.94763	SlogP: 2.2004	Reactive groups: 0

Topological Properties
Globularity: 0.0405652	Sterimol/B1: 2.66113	Sterimol/B2: 3.19986	Sterimol/B3: 3.68508
Sterimol/B4: 4.77874	Sterimol/L: 19.4715

Surface and Volume Properties
Accessible surface: 557.124	Positive charged surface: 318.934	Negative charged surface: 238.191	Volume: 278.5
Hydrophobic surface: 431.778	Hydrophilic surface: 125.346

Pharmacophoric Properties
Hydrogen bond donors: 2	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.