MMsINC Database Search


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

MMsINC code: MMs00651009

Type: Neutral
Formula: C₂₁H₁₄ClN₃O

SMILES:

Clc1ccc(cc1)-c1nc2c(cccc2)c(c1)C(=O)Nc1ccncc1

InChI:

InChI=1/C21H14ClN3O/c22-15-7-5-14(6-8-15)20-13-18(17-3-1-2-4-19(17)25-20)21(26)24-16-9-11-23-12-10-16/h1-13H,(H,23,24,26)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=108.799 kcal/mol

Physical Properties
Molecular Weight: 359.816 g/mol	logS: -5.81474	SlogP: 5.2025	Reactive groups: 0

Topological Properties
Globularity: 0.0163468	Sterimol/B1: 2.62148	Sterimol/B2: 2.76705	Sterimol/B3: 2.97567
Sterimol/B4: 10.6933	Sterimol/L: 16.2562

Surface and Volume Properties
Accessible surface: 604.391	Positive charged surface: 308.846	Negative charged surface: 285.164	Volume: 329.75
Hydrophobic surface: 541.409	Hydrophilic surface: 62.982

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: 1	Oprea's lead like rule: 1

search links for this molecule:

Ions/Tautomers related molecules: no related molecules available.