MMsINC Database Search


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

MMsINC code: MMs03154383

Type: Neutral
Formula: C₁₁H₁₀ClN₃O₂

SMILES:

Clc1cc2cc([nH]c2cc1)C(=O)NCC(=O)N

InChI:

InChI=1/C11H10ClN3O2/c12-7-1-2-8-6(3-7)4-9(15-8)11(17)14-5-10(13)16/h1-4,15H,5H2,(H2,13,16)(H,14,17)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=23.2371 kcal/mol

Physical Properties
Molecular Weight: 251.673 g/mol	logS: -2.98668	SlogP: 1.0364	Reactive groups: 0

Topological Properties
Globularity: 0.00425463	Sterimol/B1: 2.37319	Sterimol/B2: 2.37591	Sterimol/B3: 2.86282
Sterimol/B4: 5.3561	Sterimol/L: 16.2146

Surface and Volume Properties
Accessible surface: 452.644	Positive charged surface: 224.696	Negative charged surface: 222.136	Volume: 216.5
Hydrophobic surface: 269.894	Hydrophilic surface: 182.75

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 2	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.