MMsINC Database Search


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MMsINC code: MMs00693059

Type: Neutral
Formula: C₁₃H₁₁Cl₂N₃O

SMILES:

Clc1cc(NC(=O)NNc2ccccc2)ccc1Cl

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=76.4387 kcal/mol

Physical Properties
Molecular Weight: 296.157 g/mol	logS: -4.41792	SlogP: 4.142	Reactive groups: 0

Topological Properties
Globularity: 0.0102835	Sterimol/B1: 2.58032	Sterimol/B2: 2.90838	Sterimol/B3: 3.99694
Sterimol/B4: 4.55056	Sterimol/L: 17.3907

Surface and Volume Properties
Accessible surface: 509.213	Positive charged surface: 213.388	Negative charged surface: 295.824	Volume: 254.125
Hydrophobic surface: 434.22	Hydrophilic surface: 74.993

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 1	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.