MMsINC Database Search


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MMsINC code: MMs01730368

Type: Neutral
Formula: C₁₁H₉Cl₂N₃O₂

SMILES:

Clc1cc(Cl)ccc1OC=1C(=O)NC(=NC=1C)N

InChI:

InChI=1/C11H9Cl2N3O2/c1-5-9(10(17)16-11(14)15-5)18-8-3-2-6(12)4-7(8)13/h2-4H,1H3,(H3,14,15,16,17)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=21.743 kcal/mol

Physical Properties
Molecular Weight: 286.118 g/mol	logS: -4.20729	SlogP: 2.0482	Reactive groups: 0

Topological Properties
Globularity: 0.106839	Sterimol/B1: 2.07043	Sterimol/B2: 2.61665	Sterimol/B3: 4.63501
Sterimol/B4: 6.28734	Sterimol/L: 13.6163

Surface and Volume Properties
Accessible surface: 462.299	Positive charged surface: 215.872	Negative charged surface: 246.427	Volume: 230.25
Hydrophobic surface: 311.436	Hydrophilic surface: 150.863

Pharmacophoric Properties
Hydrogen bond donors: 2	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

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Ions/Tautomers related molecules: no related molecules available.