MMsINC Database Search


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MMsINC code: MMs00282070

Type: Neutral
Formula: C₁₀H₉ClN₂O₂

SMILES:

Clc1cc(C(=O)NCC#N)c(OC)cc1

InChI:

InChI=1/C10H9ClN2O2/c1-15-9-3-2-7(11)6-8(9)10(14)13-5-4-12/h2-3,6H,5H2,1H3,(H,13,14)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=47.2684 kcal/mol

Physical Properties
Molecular Weight: 224.647 g/mol	logS: -2.69305	SlogP: 1.60198	Reactive groups: 0

Topological Properties
Globularity: 0.0170986	Sterimol/B1: 2.37385	Sterimol/B2: 2.37837	Sterimol/B3: 2.5747
Sterimol/B4: 8.37431	Sterimol/L: 12.5784

Surface and Volume Properties
Accessible surface: 428.832	Positive charged surface: 242.987	Negative charged surface: 185.845	Volume: 201
Hydrophobic surface: 292.817	Hydrophilic surface: 136.015

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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.