MMsINC Database Search


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MMsINC code: MMs03370189

Type: Neutral
Formula: C₉H₉ClN₂O

SMILES:

Clc1ccc(cc1)\C=C\C(=O)NN

InChI:

InChI=1/C9H9ClN2O/c10-8-4-1-7(2-5-8)3-6-9(13)12-11/h1-6H,11H2,(H,12,13)/b6-3+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=57.6827 kcal/mol

Physical Properties
Molecular Weight: 196.637 g/mol	logS: -2.85704	SlogP: 1.3431	Reactive groups: 0

Topological Properties
Globularity: 0.00221844	Sterimol/B1: 2.14073	Sterimol/B2: 2.14576	Sterimol/B3: 2.54269
Sterimol/B4: 5.26393	Sterimol/L: 14.4322

Surface and Volume Properties
Accessible surface: 396.492	Positive charged surface: 184.632	Negative charged surface: 211.86	Volume: 178.625
Hydrophobic surface: 260.317	Hydrophilic surface: 136.175

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.