MMsINC Database Search


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

MMsINC code: MMs00422576

Type: Neutral
Formula: C₁₄H₁₃ClN₄O₂

SMILES:

Clc1ccc(cc1)C(=O)NCCNC(=O)c1nccnc1

InChI:

InChI=1/C14H13ClN4O2/c15-11-3-1-10(2-4-11)13(20)18-7-8-19-14(21)12-9-16-5-6-17-12/h1-6,9H,7-8H2,(H,18,20)(H,19,21)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=77.7669 kcal/mol

Physical Properties
Molecular Weight: 304.737 g/mol	logS: -1.84241	SlogP: 1.2898	Reactive groups: 0

Topological Properties
Globularity: 0.00419113	Sterimol/B1: 2.3744	Sterimol/B2: 2.37617	Sterimol/B3: 2.56258
Sterimol/B4: 5.28526	Sterimol/L: 19.8773

Surface and Volume Properties
Accessible surface: 543.736	Positive charged surface: 334.376	Negative charged surface: 209.36	Volume: 271.125
Hydrophobic surface: 425.725	Hydrophilic surface: 118.011

Pharmacophoric Properties
Hydrogen bond donors: 2	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: 0	Oprea's lead like rule: 1

search links for this molecule:

Ions/Tautomers related molecules: no related molecules available.