MMsINC Database Search


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MMsINC code: MMs02543342

Type: Neutral
Formula: C₇H₇Cl₂N₃O

SMILES:

Clc1cc(NC(=O)NN)ccc1Cl

InChI:

InChI=1/C7H7Cl2N3O/c8-5-2-1-4(3-6(5)9)11-7(13)12-10/h1-3H,10H2,(H2,11,12,13)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=46.9148 kcal/mol

Physical Properties
Molecular Weight: 220.059 g/mol	logS: -2.98269	SlogP: 1.9886	Reactive groups: 0

Topological Properties
Globularity: 0.0272077	Sterimol/B1: 2.20876	Sterimol/B2: 2.67056	Sterimol/B3: 2.94017
Sterimol/B4: 5.52633	Sterimol/L: 12.8821

Surface and Volume Properties
Accessible surface: 386.896	Positive charged surface: 171.217	Negative charged surface: 215.679	Volume: 171.875
Hydrophobic surface: 239.13	Hydrophilic surface: 147.766

Pharmacophoric Properties
Hydrogen bond donors: 3	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.