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MMsINC code: MMs00087260

Type: Neutral
Formula: C₉H₇ClN₄O

SMILES:

Clc1ccc(NC(=O)c2nc[nH]n2)cc1

InChI:

InChI=1/C9H7ClN4O/c10-6-1-3-7(4-2-6)13-9(15)8-11-5-12-14-8/h1-5H,(H,13,15)(H,11,12,14)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=63.7337 kcal/mol

Physical Properties
Molecular Weight: 222.635 g/mol	logS: -2.51948	SlogP: 1.7104	Reactive groups: 0

Topological Properties
Globularity: 0.011768	Sterimol/B1: 2.26304	Sterimol/B2: 2.47555	Sterimol/B3: 2.54716
Sterimol/B4: 5.01345	Sterimol/L: 14.7501

Surface and Volume Properties
Accessible surface: 406.966	Positive charged surface: 214.313	Negative charged surface: 192.653	Volume: 186.25
Hydrophobic surface: 274.86	Hydrophilic surface: 132.106

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 4	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.