MMsINC Database Search


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

MMsINC code: MMs00789922

Type: Neutral
Formula: C₁₅H₁₀Cl₂N₄O₂

SMILES:

Clc1cc(Cl)ccc1C(=O)\N=C(/Nc1oc2c(n1)cccc2)\N

InChI:

InChI=1/C15H10Cl2N4O2/c16-8-5-6-9(10(17)7-8)13(22)20-14(18)21-15-19-11-3-1-2-4-12(11)23-15/h1-7H,(H3,18,19,20,21,22)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=34.8449 kcal/mol

Physical Properties
Molecular Weight: 349.177 g/mol	logS: -6.48449	SlogP: 3.7016	Reactive groups: 0

Topological Properties
Globularity: 0.00557279	Sterimol/B1: 2.50381	Sterimol/B2: 2.56762	Sterimol/B3: 4.74521
Sterimol/B4: 7.33007	Sterimol/L: 14.8078

Surface and Volume Properties
Accessible surface: 537.591	Positive charged surface: 252.16	Negative charged surface: 285.431	Volume: 285.5
Hydrophobic surface: 386.789	Hydrophilic surface: 150.802

Pharmacophoric Properties
Hydrogen bond donors: 2	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.