MMsINC Database Search


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MMsINC code: MMs00048892

Type: Neutral
Formula: C₉H₇ClN₂O

SMILES:

ClCc1onc(n1)-c1ccccc1

InChI:

InChI=1/C9H7ClN2O/c10-6-8-11-9(12-13-8)7-4-2-1-3-5-7/h1-5H,6H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=48.5381 kcal/mol

Physical Properties
Molecular Weight: 194.621 g/mol	logS: -3.92257	SlogP: 2.7418	Reactive groups: 1

Topological Properties
Globularity: 0.0185881	Sterimol/B1: 2.21034	Sterimol/B2: 3.55293	Sterimol/B3: 3.57876
Sterimol/B4: 4.07647	Sterimol/L: 12.8611

Surface and Volume Properties
Accessible surface: 387.048	Positive charged surface: 172.932	Negative charged surface: 214.116	Volume: 171.125
Hydrophobic surface: 252.039	Hydrophilic surface: 135.009

Pharmacophoric Properties
Hydrogen bond donors: 0	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.