MMsINC Database Search


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MMsINC code: MMs00579473

Type: Neutral
Formula: C₈H₆ClN₃O₂

SMILES:

Clc1ccc(N2C(=O)NNC2=O)cc1

InChI:

InChI=1/C8H6ClN3O2/c9-5-1-3-6(4-2-5)12-7(13)10-11-8(12)14/h1-4H,(H,10,13)(H,11,14)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=44.9834 kcal/mol

Physical Properties
Molecular Weight: 211.608 g/mol	logS: -2.54578	SlogP: 1.4942	Reactive groups: 0

Topological Properties
Globularity: 7.21931e-07	Sterimol/B1: 2.097	Sterimol/B2: 2.10059	Sterimol/B3: 2.79159
Sterimol/B4: 5.19582	Sterimol/L: 12.1049

Surface and Volume Properties
Accessible surface: 363.224	Positive charged surface: 165.597	Negative charged surface: 197.627	Volume: 169.25
Hydrophobic surface: 202.209	Hydrophilic surface: 161.015

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.