MMsINC Database Search


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

MMsINC code: MMs01008901

Type: Neutral
Formula: C₁₉H₁₄ClN₃O

SMILES:

Clc1ccccc1NC1N(C(=O)c2c1cccc2)c1ncccc1

InChI:

InChI=1/C19H14ClN3O/c20-15-9-3-4-10-16(15)22-18-13-7-1-2-8-14(13)19(24)23(18)17-11-5-6-12-21-17/h1-12,18,22H/t18-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=96.3739 kcal/mol

Physical Properties
Molecular Weight: 335.794 g/mol	logS: -4.63022	SlogP: 4.6016	Reactive groups: 0

Topological Properties
Globularity: 0.111677	Sterimol/B1: 3.35679	Sterimol/B2: 3.45453	Sterimol/B3: 5.38978
Sterimol/B4: 8.08095	Sterimol/L: 13.4632

Surface and Volume Properties
Accessible surface: 544.193	Positive charged surface: 282.656	Negative charged surface: 261.537	Volume: 306.75
Hydrophobic surface: 488.024	Hydrophilic surface: 56.169

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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.