MMsINC Database Search


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

MMsINC code: MMs02710384

Type: Neutral
Formula: C₁₅H₁₆ClN₃O₂

SMILES:

Clc1cccc(NCC(=O)N\N=C\c2oc(cc2)C)c1C

InChI:

InChI=1/C15H16ClN3O2/c1-10-6-7-12(21-10)8-18-19-15(20)9-17-14-5-3-4-13(16)11(14)2/h3-8,17H,9H2,1-2H3,(H,19,20)/b18-8+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=94.5942 kcal/mol

Physical Properties
Molecular Weight: 305.765 g/mol	logS: -4.32077	SlogP: 3.11204	Reactive groups: 0

Topological Properties
Globularity: 0.00518253	Sterimol/B1: 2.37935	Sterimol/B2: 2.51261	Sterimol/B3: 2.53805
Sterimol/B4: 6.14702	Sterimol/L: 18.8123

Surface and Volume Properties
Accessible surface: 581.117	Positive charged surface: 322.808	Negative charged surface: 258.309	Volume: 285.125
Hydrophobic surface: 470.458	Hydrophilic surface: 110.659

Pharmacophoric Properties
Hydrogen bond donors: 2	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.