MMsINC Database Search


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

MMsINC code: MMs02626884

Type: Neutral
Formula: C₁₅H₁₆ClN₃O₂

SMILES:

Clc1ccc(NC(=O)c2ccoc2C)cc1\C=N\N(C)C

InChI:

InChI=1/C15H16ClN3O2/c1-10-13(6-7-21-10)15(20)18-12-4-5-14(16)11(8-12)9-17-19(2)3/h4-9H,1-3H3,(H,18,20)/b17-9+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=93.8086 kcal/mol

Physical Properties
Molecular Weight: 305.765 g/mol	logS: -3.87495	SlogP: 3.38922	Reactive groups: 0

Topological Properties
Globularity: 0.0267498	Sterimol/B1: 2.14458	Sterimol/B2: 2.16087	Sterimol/B3: 3.75689
Sterimol/B4: 8.34979	Sterimol/L: 16.7866

Surface and Volume Properties
Accessible surface: 555.346	Positive charged surface: 343.287	Negative charged surface: 212.059	Volume: 283.5
Hydrophobic surface: 493.168	Hydrophilic surface: 62.178

Pharmacophoric Properties
Hydrogen bond donors: 1	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.