MMsINC Database Search


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

MMsINC code: MMs02636628

Type: Neutral
Formula: C₁₄H₁₄ClN₃O

SMILES:

Clc1ccc(NC(=O)N(Cc2cccnc2)C)cc1

InChI:

InChI=1/C14H14ClN3O/c1-18(10-11-3-2-8-16-9-11)14(19)17-13-6-4-12(15)5-7-13/h2-9H,10H2,1H3,(H,17,19)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=42.5476 kcal/mol

Physical Properties
Molecular Weight: 275.739 g/mol	logS: -2.56625	SlogP: 3.6653	Reactive groups: 0

Topological Properties
Globularity: 0.119101	Sterimol/B1: 2.3229	Sterimol/B2: 3.48804	Sterimol/B3: 3.88714
Sterimol/B4: 7.34948	Sterimol/L: 15.1421

Surface and Volume Properties
Accessible surface: 497.771	Positive charged surface: 307.024	Negative charged surface: 190.747	Volume: 257
Hydrophobic surface: 446.639	Hydrophilic surface: 51.132

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.