MMsINC Database Search


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MMsINC code: MMs00128344

Type: Neutral
Formula: C₁₃H₁₁Cl₂N₃O

SMILES:

Clc1cc(NC(=O)NCc2ncccc2)ccc1Cl

InChI:

InChI=1/C13H11Cl2N3O/c14-11-5-4-9(7-12(11)15)18-13(19)17-8-10-3-1-2-6-16-10/h1-7H,8H2,(H2,17,18,19)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=39.1386 kcal/mol

Physical Properties
Molecular Weight: 296.157 g/mol	logS: -3.55945	SlogP: 3.9765	Reactive groups: 0

Topological Properties
Globularity: 0.0343541	Sterimol/B1: 2.27127	Sterimol/B2: 3.28495	Sterimol/B3: 4.16032
Sterimol/B4: 4.93511	Sterimol/L: 17.3782

Surface and Volume Properties
Accessible surface: 518.087	Positive charged surface: 263.641	Negative charged surface: 254.447	Volume: 253
Hydrophobic surface: 434.731	Hydrophilic surface: 83.356

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.