MMsINC Database Search


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

MMsINC code: MMs00031646

Type: Neutral
Formula: C₁₅H₁₆ClN₃O₄

SMILES:

Clc1cc2NC(=O)C3N(CCN(C3)C(=O)COC)C(=O)c2cc1

InChI:

InChI=1/C15H16ClN3O4/c1-23-8-13(20)18-4-5-19-12(7-18)14(21)17-11-6-9(16)2-3-10(11)15(19)22/h2-3,6,12H,4-5,7-8H2,1H3,(H,17,21)/t12-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=127.215 kcal/mol

Physical Properties
Molecular Weight: 337.763 g/mol	logS: -2.8683	SlogP: 0.5915	Reactive groups: 0

Topological Properties
Globularity: 0.076068	Sterimol/B1: 2.90755	Sterimol/B2: 3.71621	Sterimol/B3: 4.65785
Sterimol/B4: 5.16239	Sterimol/L: 17.686

Surface and Volume Properties
Accessible surface: 539.636	Positive charged surface: 337.691	Negative charged surface: 201.945	Volume: 287.25
Hydrophobic surface: 405.864	Hydrophilic surface: 133.772

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 4	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.