MMsINC Database Search


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MMsINC code: MMs02793011

Type: Neutral
Formula: C₁₁H₉Cl₂N₃O

SMILES:

Clc1cc(Cl)ccc1CNC=1NC(=O)C=CN=1

InChI:

InChI=1/C11H9Cl2N3O/c12-8-2-1-7(9(13)5-8)6-15-11-14-4-3-10(17)16-11/h1-5H,6H2,(H2,14,15,16,17)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=-8.86892 kcal/mol

Physical Properties
Molecular Weight: 270.119 g/mol	logS: -3.7443	SlogP: 2.3489	Reactive groups: 0

Topological Properties
Globularity: 0.0760787	Sterimol/B1: 2.27614	Sterimol/B2: 2.65597	Sterimol/B3: 4.59832
Sterimol/B4: 4.81186	Sterimol/L: 15.2686

Surface and Volume Properties
Accessible surface: 462.109	Positive charged surface: 223.437	Negative charged surface: 238.672	Volume: 223.625
Hydrophobic surface: 350.005	Hydrophilic surface: 112.104

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.