MMsINC Database Search


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

MMsINC code: MMs02143150

Type: Neutral
Formula: C₁₇H₁₄ClN₃O

SMILES:

Clc1ccc(cc1)CCNC(=O)c1cc2nccnc2cc1

InChI:

InChI=1/C17H14ClN3O/c18-14-4-1-12(2-5-14)7-8-21-17(22)13-3-6-15-16(11-13)20-10-9-19-15/h1-6,9-11H,7-8H2,(H,21,22)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=78.7781 kcal/mol

Physical Properties
Molecular Weight: 311.772 g/mol	logS: -3.39387	SlogP: 3.25567	Reactive groups: 0

Topological Properties
Globularity: 0.0347191	Sterimol/B1: 2.42021	Sterimol/B2: 3.90857	Sterimol/B3: 3.94027
Sterimol/B4: 4.8174	Sterimol/L: 19.8629

Surface and Volume Properties
Accessible surface: 555.525	Positive charged surface: 315.624	Negative charged surface: 239.902	Volume: 289.375
Hydrophobic surface: 470.12	Hydrophilic surface: 85.405

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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.